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26290-91-5 | 6H-Dibenzo[b,d]pyran-4-carboxylic acid, 6a,7,10,10a-tetrahydro-1-hydroxy-6,6,9-trimethyl-3-pentyl-, (6aR,10aR)-
CAS No: 26290-91-5 Catalog No: AG002SLX MDL No:
Product Description
Catalog Number:
AG002SLX
Chemical Name:
6H-Dibenzo[b,d]pyran-4-carboxylic acid, 6a,7,10,10a-tetrahydro-1-hydroxy-6,6,9-trimethyl-3-pentyl-, (6aR,10aR)-
CAS Number:
26290-91-5
Molecular Formula:
C22H30O4
Molecular Weight:
358.4712
IUPAC Name:
(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-4-carboxylic acid
InChI:
InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17(23)19-15-11-13(2)9-10-16(15)22(3,4)26-20(19)18(14)21(24)25/h9,12,15-16,23H,5-8,10-11H2,1-4H3,(H,24,25)/t15-,16-/m1/s1
InChI Key:
WYBMDFACRRWCSA-HZPDHXFCSA-N
SMILES:
CCCCCc1cc(O)c2c(c1C(=O)O)OC([C@H]1[C@H]2CC(=CC1)C)(C)C
Properties
Complexity:
552
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
358.214g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
358.478g/mol
Monoisotopic Mass:
358.214g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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