(3S,3aR,4S,6aS,7R,9aR,9bR)-4,7-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one

C15H20O4 — CID 163056398

IUPAC(3S,3aR,4S,6aS,7R,9aR,9bR)-4,7-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2C(C)=C[C@@H](O)[C@H]12
InChIInChI=1S/C15H20O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8-14,16-17H,1,4H2,2-3H3/t8-,9+,10-,11-,12-,13+,14+/m0/s1
InChIKeyLHEKNORJBDXZLE-WWRXHXRLSA-N
MW264.32 g/mol
LogP1.04
Rot. Bonds

About (3S,3aR,4S,6aS,7R,9aR,9bR)-4,7-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one

(3S,3aR,4S,6aS,7R,9aR,9bR)-4,7-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 163056398) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3S,3aR,4S,6aS,7R,9aR,9bR)-4,7-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aR,4S,6aS,7R,9aR,9bR)-4,7-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID163056398
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3S,3aR,4S,6aS,7R,9aR,9bR)-4,7-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2C(C)=C[C@@H](O)[C@H]12
InChIInChI=1S/C15H20O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8-14,16-17H,1,4H2,2-3H3/t8-,9+,10-,11-,12-,13+,14+/m0/s1
InChIKeyLHEKNORJBDXZLE-WWRXHXRLSA-N
XLogP1.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,3aR,4S,6aS,7R,9aR,9bR)-4,7-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one with MolForge

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Related Compounds

4,8-dihydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 15628151
(3S,3aR,4S,6aR,9S,9aS,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 10800690
(3aR,9R,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 5317846
(3S,3aR,4S,6aR,8S,9R,9aR,9bR)-4,8-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 162992585
(3R,3aR,4S,6aR,8S,9S,9aR,9bR)-4,8-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 162992582
(3S,3aR,4S,6aR,8S,9R,9aS,9bS)-4,8-dihydroxy-3-methyl-6-methylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-9,2'-oxirane]-2-one
CID 11119471
4,11-dihydroxy-3,6,10-trimethyl-3,3a,4,5,11,11a-hexahydrocyclodeca[b]furan-2,8-dione
CID 72666597
(3S,3aR,4S,6R,9bR)-4,6-dihydroxy-3,6-dimethyl-9-methylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 10515893
(3S,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 102584214
4,9-dihydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163008030
7,11,13-trihydroxy-5,13-dimethyl-9-methylidene-3,14-dioxatricyclo[9.2.1.02,6]tetradecan-4-one
CID 72666596
(3S,3aR,4S,5aR,6R,9aR,9bR)-4,6-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 163187580

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,6aS,7R,9aR,9bR)-4,7-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aR,4S,6aS,7R,9aR,9bR)-4,7-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 163056398) is (3S,3aR,4S,6aS,7R,9aR,9bR)-4,7-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aR,4S,6aS,7R,9aR,9bR)-4,7-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aR,4S,6aS,7R,9aR,9bR)-4,7-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one is C=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2C(C)=C[C@@H](O)[C@H]12.
What is the InChIKey of (3S,3aR,4S,6aS,7R,9aR,9bR)-4,7-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is LHEKNORJBDXZLE-WWRXHXRLSA-N. The full InChI is InChI=1S/C15H20O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8-14,16-17H,1,4H2,2-3H3/t8-,9+,10-,11-,12-,13+,14+/m0/s1.
What are the key properties of (3S,3aR,4S,6aS,7R,9aR,9bR)-4,7-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
(3S,3aR,4S,6aS,7R,9aR,9bR)-4,7-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 264.32 g/mol, XLogP of 1.04, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,6aS,7R,9aR,9bR)-4,7-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 163056398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).