(3S,3aS,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

C15H22O3 — CID 11322668

IUPAC(3S,3aS,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESCC1=C2CC[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C15H22O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h9,11-13,17H,4-7H2,1-3H3/t9-,11-,12-,13-,15+/m0/s1
InChIKeyHHXFJHUFULMWRU-HZQNPPOTSA-N
MW250.34 g/mol
LogP2.44
Rot. Bonds

About (3S,3aS,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

(3S,3aS,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 11322668) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S,3aS,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID11322668
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3S,3aS,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESCC1=C2CC[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C15H22O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h9,11-13,17H,4-7H2,1-3H3/t9-,11-,12-,13-,15+/m0/s1
InChIKeyHHXFJHUFULMWRU-HZQNPPOTSA-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aS,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 11322668) is (3S,3aS,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aS,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aS,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is CC1=C2CC[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1.
What is the InChIKey of (3S,3aS,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is HHXFJHUFULMWRU-HZQNPPOTSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h9,11-13,17H,4-7H2,1-3H3/t9-,11-,12-,13-,15+/m0/s1.
What are the key properties of (3S,3aS,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
(3S,3aS,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-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 (3S,3aS,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 11322668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).