(6S,6aS,9aR)-9a-hydroxy-6,8,8-trimethyl-4,5,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-3-one

C15H22O3 — CID 46872583

IUPAC(6S,6aS,9aR)-9a-hydroxy-6,8,8-trimethyl-4,5,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-3-one
SMILESC[C@H]1CCC2=C(COC2=O)[C@@]2(O)CC(C)(C)C[C@@H]12
InChIInChI=1S/C15H22O3/c1-9-4-5-10-12(7-18-13(10)16)15(17)8-14(2,3)6-11(9)15/h9,11,17H,4-8H2,1-3H3/t9-,11-,15+/m0/s1
InChIKeyVNDGSRHWEWETAM-CCUNJIBTSA-N
MW250.34 g/mol
LogP2.44
Rot. Bonds

About (6S,6aS,9aR)-9a-hydroxy-6,8,8-trimethyl-4,5,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-3-one

(6S,6aS,9aR)-9a-hydroxy-6,8,8-trimethyl-4,5,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-3-one (PubChem CID 46872583) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (6S,6aS,9aR)-9a-hydroxy-6,8,8-trimethyl-4,5,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-3-one.

Molecular Properties

Compound Name(6S,6aS,9aR)-9a-hydroxy-6,8,8-trimethyl-4,5,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-3-one
PubChem CID46872583
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(6S,6aS,9aR)-9a-hydroxy-6,8,8-trimethyl-4,5,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-3-one
SMILESC[C@H]1CCC2=C(COC2=O)[C@@]2(O)CC(C)(C)C[C@@H]12
InChIInChI=1S/C15H22O3/c1-9-4-5-10-12(7-18-13(10)16)15(17)8-14(2,3)6-11(9)15/h9,11,17H,4-8H2,1-3H3/t9-,11-,15+/m0/s1
InChIKeyVNDGSRHWEWETAM-CCUNJIBTSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S,6aS,9aR)-9a-hydroxy-6,8,8-trimethyl-4,5,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-3-one with MolForge

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Related Compounds

5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
CID 13995409
Lactarorufin B
CID 182703
(5S,5aS,8aR,9S)-5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
CID 10869217
Azuleno(5,6-c)furan-1(3H)-one, 4,4a,5,6,7,7a,8,9-octahydro-3,4,8-trihydroxy-6,6,8-trimethyl-
CID 156145
(6S,6aS,7R,9aR)-7-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one
CID 73212333
Lactarorufin D
CID 13995413
Subvellerolactone B
CID 46933996
Lactarolide A
CID 46934149
5-Desoxylactarolide B
CID 49865782
Irlactin I
CID 146684319
Tremutin C
CID 156021419
(4S,4aR,6R,7aS,8S)-4,8-Dihydroxy-6-(hydroxymethyl)-6,8-dimethyl-4,4a,5,6,7,7a,8,9-octahydroazuleno[5,6-c]furan-1(3H)-one
CID 14488475

Frequently Asked Questions

What is the IUPAC name of (6S,6aS,9aR)-9a-hydroxy-6,8,8-trimethyl-4,5,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-3-one?
The IUPAC name of (6S,6aS,9aR)-9a-hydroxy-6,8,8-trimethyl-4,5,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-3-one (CID 46872583) is (6S,6aS,9aR)-9a-hydroxy-6,8,8-trimethyl-4,5,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-3-one.
What is the SMILES notation for (6S,6aS,9aR)-9a-hydroxy-6,8,8-trimethyl-4,5,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-3-one?
The canonical SMILES for (6S,6aS,9aR)-9a-hydroxy-6,8,8-trimethyl-4,5,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-3-one is C[C@H]1CCC2=C(COC2=O)[C@@]2(O)CC(C)(C)C[C@@H]12.
What is the InChIKey of (6S,6aS,9aR)-9a-hydroxy-6,8,8-trimethyl-4,5,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-3-one?
The InChIKey is VNDGSRHWEWETAM-CCUNJIBTSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-4-5-10-12(7-18-13(10)16)15(17)8-14(2,3)6-11(9)15/h9,11,17H,4-8H2,1-3H3/t9-,11-,15+/m0/s1.
What are the key properties of (6S,6aS,9aR)-9a-hydroxy-6,8,8-trimethyl-4,5,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-3-one?
(6S,6aS,9aR)-9a-hydroxy-6,8,8-trimethyl-4,5,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-3-one has a molecular weight of 250.34 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aS,9aR)-9a-hydroxy-6,8,8-trimethyl-4,5,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-3-one is sourced from PubChem (CID 46872583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).