(1S,6S,6aS,9aR)-1-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one

C15H22O3 — CID 146684320

IUPAC(1S,6S,6aS,9aR)-1-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one
SMILESC[C@H]1CCC2=C([C@@H](O)OC2=O)[C@@H]2CC(C)(C)C[C@@H]12
InChIInChI=1S/C15H22O3/c1-8-4-5-9-12(14(17)18-13(9)16)11-7-15(2,3)6-10(8)11/h8,10-11,14,17H,4-7H2,1-3H3/t8-,10-,11+,14-/m0/s1
InChIKeyGUNCMJRPHLTLMA-CBRVECNMSA-N
MW250.34 g/mol
LogP2.64
Rot. Bonds

About (1S,6S,6aS,9aR)-1-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one

(1S,6S,6aS,9aR)-1-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one (PubChem CID 146684320) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,6S,6aS,9aR)-1-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one.

Molecular Properties

Compound Name(1S,6S,6aS,9aR)-1-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one
PubChem CID146684320
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,6S,6aS,9aR)-1-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one
SMILESC[C@H]1CCC2=C([C@@H](O)OC2=O)[C@@H]2CC(C)(C)C[C@@H]12
InChIInChI=1S/C15H22O3/c1-8-4-5-9-12(14(17)18-13(9)16)11-7-15(2,3)6-10(8)11/h8,10-11,14,17H,4-7H2,1-3H3/t8-,10-,11+,14-/m0/s1
InChIKeyGUNCMJRPHLTLMA-CBRVECNMSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,6S,6aS,9aR)-1-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,6aS,9aR)-1-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one?
The IUPAC name of (1S,6S,6aS,9aR)-1-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one (CID 146684320) is (1S,6S,6aS,9aR)-1-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one.
What is the SMILES notation for (1S,6S,6aS,9aR)-1-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one?
The canonical SMILES for (1S,6S,6aS,9aR)-1-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one is C[C@H]1CCC2=C([C@@H](O)OC2=O)[C@@H]2CC(C)(C)C[C@@H]12.
What is the InChIKey of (1S,6S,6aS,9aR)-1-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one?
The InChIKey is GUNCMJRPHLTLMA-CBRVECNMSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-4-5-9-12(14(17)18-13(9)16)11-7-15(2,3)6-10(8)11/h8,10-11,14,17H,4-7H2,1-3H3/t8-,10-,11+,14-/m0/s1.
What are the key properties of (1S,6S,6aS,9aR)-1-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one?
(1S,6S,6aS,9aR)-1-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one has a molecular weight of 250.34 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,6aS,9aR)-1-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one is sourced from PubChem (CID 146684320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).