(1R,3aR,5aR,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one

C15H22O3 — CID 162995874

IUPAC(1R,3aR,5aR,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
SMILESC=C1C[C@H]2OC(=O)[C@H](C)[C@H]2C[C@@H]2[C@H]1CC[C@@]2(C)O
InChIInChI=1S/C15H22O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h9-13,17H,1,4-7H2,2-3H3/t9-,10+,11-,12-,13-,15-/m1/s1
InChIKeyBRXZFRCNCDYYMS-AOWZIMASSA-N
MW250.34 g/mol
LogP2.29
Rot. Bonds

About (1R,3aR,5aR,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one

(1R,3aR,5aR,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one (PubChem CID 162995874) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,3aR,5aR,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one.

Molecular Properties

Compound Name(1R,3aR,5aR,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
PubChem CID162995874
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,3aR,5aR,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
SMILESC=C1C[C@H]2OC(=O)[C@H](C)[C@H]2C[C@@H]2[C@H]1CC[C@@]2(C)O
InChIInChI=1S/C15H22O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h9-13,17H,1,4-7H2,2-3H3/t9-,10+,11-,12-,13-,15-/m1/s1
InChIKeyBRXZFRCNCDYYMS-AOWZIMASSA-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 (1R,3aR,5aR,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5aR,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one?
The IUPAC name of (1R,3aR,5aR,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one (CID 162995874) is (1R,3aR,5aR,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one.
What is the SMILES notation for (1R,3aR,5aR,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one?
The canonical SMILES for (1R,3aR,5aR,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one is C=C1C[C@H]2OC(=O)[C@H](C)[C@H]2C[C@@H]2[C@H]1CC[C@@]2(C)O.
What is the InChIKey of (1R,3aR,5aR,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one?
The InChIKey is BRXZFRCNCDYYMS-AOWZIMASSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h9-13,17H,1,4-7H2,2-3H3/t9-,10+,11-,12-,13-,15-/m1/s1.
What are the key properties of (1R,3aR,5aR,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one?
(1R,3aR,5aR,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-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 (1R,3aR,5aR,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one is sourced from PubChem (CID 162995874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).