(3S,3aR,4S,6aS,8S,9S,9aR,9bS)-3,3a-dihydroxy-3,4,6,6,8,9-hexamethyl-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one

C18H30O4 — CID 134867125

IUPAC(3S,3aR,4S,6aS,8S,9S,9aR,9bS)-3,3a-dihydroxy-3,4,6,6,8,9-hexamethyl-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC[C@@H]1[C@@H]2[C@H](C[C@@H]1C)C(C)(C)C[C@H](C)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIInChI=1S/C18H30O4/c1-9-7-12-13(11(9)3)14-18(21,10(2)8-16(12,4)5)17(6,20)15(19)22-14/h9-14,20-21H,7-8H2,1-6H3/t9-,10-,11-,12-,13+,14-,17+,18+/m0/s1
InChIKeyXRSYFAGQVKHDCB-ABAZKJCUSA-N
MW310.43 g/mol
LogP2.37
Rot. Bonds

About (3S,3aR,4S,6aS,8S,9S,9aR,9bS)-3,3a-dihydroxy-3,4,6,6,8,9-hexamethyl-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one

(3S,3aR,4S,6aS,8S,9S,9aR,9bS)-3,3a-dihydroxy-3,4,6,6,8,9-hexamethyl-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 134867125) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (3S,3aR,4S,6aS,8S,9S,9aR,9bS)-3,3a-dihydroxy-3,4,6,6,8,9-hexamethyl-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aR,4S,6aS,8S,9S,9aR,9bS)-3,3a-dihydroxy-3,4,6,6,8,9-hexamethyl-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID134867125
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(3S,3aR,4S,6aS,8S,9S,9aR,9bS)-3,3a-dihydroxy-3,4,6,6,8,9-hexamethyl-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC[C@@H]1[C@@H]2[C@H](C[C@@H]1C)C(C)(C)C[C@H](C)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIInChI=1S/C18H30O4/c1-9-7-12-13(11(9)3)14-18(21,10(2)8-16(12,4)5)17(6,20)15(19)22-14/h9-14,20-21H,7-8H2,1-6H3/t9-,10-,11-,12-,13+,14-,17+,18+/m0/s1
InChIKeyXRSYFAGQVKHDCB-ABAZKJCUSA-N
XLogP2.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,3aR,4S,6aS,8S,9S,9aR,9bS)-3,3a-dihydroxy-3,4,6,6,8,9-hexamethyl-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,3aS,6S,6aS,9aS,9bR)-3,6-dimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-b]furan-9a-yl]methyl acetate
CID 21634227
(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 14996424
(3S,3aS,6S,6aR,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 11780449
6a-Hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 72742677
[(1R,3aR,5R,5aS,6S,8aS,9aS)-1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate
CID 102117103
Penigrisacid C
CID 146683056
(3S,3aR,6S,6aS,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 162848800
(1S,3aR,5R,5aS,8aS,9aS)-1-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
CID 163001980
Florigrandin
CID 216331
[(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylbutanoate
CID 46174179
dimethyl (3aS,6aR,9aR,9bS)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate
CID 101373750
dimethyl (3aR,6aR,9aR,9bS)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate
CID 101373753

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,6aS,8S,9S,9aR,9bS)-3,3a-dihydroxy-3,4,6,6,8,9-hexamethyl-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aR,4S,6aS,8S,9S,9aR,9bS)-3,3a-dihydroxy-3,4,6,6,8,9-hexamethyl-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 134867125) is (3S,3aR,4S,6aS,8S,9S,9aR,9bS)-3,3a-dihydroxy-3,4,6,6,8,9-hexamethyl-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aR,4S,6aS,8S,9S,9aR,9bS)-3,3a-dihydroxy-3,4,6,6,8,9-hexamethyl-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aR,4S,6aS,8S,9S,9aR,9bS)-3,3a-dihydroxy-3,4,6,6,8,9-hexamethyl-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one is C[C@@H]1[C@@H]2[C@H](C[C@@H]1C)C(C)(C)C[C@H](C)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O.
What is the InChIKey of (3S,3aR,4S,6aS,8S,9S,9aR,9bS)-3,3a-dihydroxy-3,4,6,6,8,9-hexamethyl-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is XRSYFAGQVKHDCB-ABAZKJCUSA-N. The full InChI is InChI=1S/C18H30O4/c1-9-7-12-13(11(9)3)14-18(21,10(2)8-16(12,4)5)17(6,20)15(19)22-14/h9-14,20-21H,7-8H2,1-6H3/t9-,10-,11-,12-,13+,14-,17+,18+/m0/s1.
What are the key properties of (3S,3aR,4S,6aS,8S,9S,9aR,9bS)-3,3a-dihydroxy-3,4,6,6,8,9-hexamethyl-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
(3S,3aR,4S,6aS,8S,9S,9aR,9bS)-3,3a-dihydroxy-3,4,6,6,8,9-hexamethyl-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 310.43 g/mol, XLogP of 2.37, 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,8S,9S,9aR,9bS)-3,3a-dihydroxy-3,4,6,6,8,9-hexamethyl-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 134867125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).