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

C15H22O3 — CID 102407899

IUPAC(3S,3aS,6S,9S,9aS,9bR)-9-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@H](C)C1=CC[C@H](O)[C@]12C
InChIInChI=1S/C15H22O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6,8-10,12-13,16H,4-5,7H2,1-3H3/t8-,9-,10-,12-,13+,15-/m0/s1
InChIKeyNSXOJVHAIMBONL-BOEATCMXSA-N
MW250.34 g/mol
LogP2.29
Rot. Bonds

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

(3S,3aS,6S,9S,9aS,9bR)-9-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 102407899) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S,3aS,6S,9S,9aS,9bR)-9-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,6S,9S,9aS,9bR)-9-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID102407899
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3S,3aS,6S,9S,9aS,9bR)-9-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@H](C)C1=CC[C@H](O)[C@]12C
InChIInChI=1S/C15H22O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6,8-10,12-13,16H,4-5,7H2,1-3H3/t8-,9-,10-,12-,13+,15-/m0/s1
InChIKeyNSXOJVHAIMBONL-BOEATCMXSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aS,6S,9S,9aS,9bR)-9-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6S,9S,9aS,9bR)-9-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aS,6S,9S,9aS,9bR)-9-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one (CID 102407899) is (3S,3aS,6S,9S,9aS,9bR)-9-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aS,6S,9S,9aS,9bR)-9-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aS,6S,9S,9aS,9bR)-9-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one is C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@H](C)C1=CC[C@H](O)[C@]12C.
What is the InChIKey of (3S,3aS,6S,9S,9aS,9bR)-9-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is NSXOJVHAIMBONL-BOEATCMXSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6,8-10,12-13,16H,4-5,7H2,1-3H3/t8-,9-,10-,12-,13+,15-/m0/s1.
What are the key properties of (3S,3aS,6S,9S,9aS,9bR)-9-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one?
(3S,3aS,6S,9S,9aS,9bR)-9-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6S,9S,9aS,9bR)-9-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 102407899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).