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7544-65-2 | 6-(1,3-dihydroxybutyl)-7-methyl-3-methylene-3,3a,4,7,8,8a-hexahydro-2h-cyclohepta(b)furan-2-one
CAS No: 7544-65-2 Catalog No: AG005KQX MDL No:
Product Description
Catalog Number:
AG005KQX
Chemical Name:
6-(1,3-dihydroxybutyl)-7-methyl-3-methylene-3,3a,4,7,8,8a-hexahydro-2h-cyclohepta(b)furan-2-one
CAS Number:
7544-65-2
Molecular Formula:
C15H22O4
Molecular Weight:
266.3328
IUPAC Name:
6-(1,3-dihydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
InChI:
InChI=1S/C15H22O4/c1-8-6-14-12(10(3)15(18)19-14)5-4-11(8)13(17)7-9(2)16/h4,8-9,12-14,16-17H,3,5-7H2,1-2H3
InChI Key:
TVKYSIIBPQZNFW-UHFFFAOYSA-N
SMILES:
CC(CC(C1=CCC2C(CC1C)OC(=O)C2=C)O)O
NSC Number:
145904
Properties
Complexity:
412
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
266.152g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
266.337g/mol
Monoisotopic Mass:
266.152g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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