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

C15H22O2 — CID 162994139

IUPAC(1R,3aR,5S,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
SMILESCC1=C2C[C@H]3[C@@H](C[C@H](C)[C@@H]2CC1)OC(=O)[C@@H]3C
InChIInChI=1S/C15H22O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h9-11,13-14H,4-7H2,1-3H3/t9-,10+,11-,13+,14+/m0/s1
InChIKeyQAOTVNIYGMUCEE-FUVSOYRFSA-N
MW234.34 g/mol
LogP3.32
Rot. Bonds

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

(1R,3aR,5S,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one (PubChem CID 162994139) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,3aR,5S,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one.

Molecular Properties

Compound Name(1R,3aR,5S,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
PubChem CID162994139
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,3aR,5S,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
SMILESCC1=C2C[C@H]3[C@@H](C[C@H](C)[C@@H]2CC1)OC(=O)[C@@H]3C
InChIInChI=1S/C15H22O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h9-11,13-14H,4-7H2,1-3H3/t9-,10+,11-,13+,14+/m0/s1
InChIKeyQAOTVNIYGMUCEE-FUVSOYRFSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aR,5S,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,7,9,9a-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,5S,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one?
The IUPAC name of (1R,3aR,5S,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one (CID 162994139) is (1R,3aR,5S,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one.
What is the SMILES notation for (1R,3aR,5S,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one?
The canonical SMILES for (1R,3aR,5S,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one is CC1=C2C[C@H]3[C@@H](C[C@H](C)[C@@H]2CC1)OC(=O)[C@@H]3C.
What is the InChIKey of (1R,3aR,5S,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one?
The InChIKey is QAOTVNIYGMUCEE-FUVSOYRFSA-N. The full InChI is InChI=1S/C15H22O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h9-11,13-14H,4-7H2,1-3H3/t9-,10+,11-,13+,14+/m0/s1.
What are the key properties of (1R,3aR,5S,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one?
(1R,3aR,5S,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5S,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one is sourced from PubChem (CID 162994139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).