(3R,8aR,9S)-3-methoxy-5,7,7-trimethyl-3,4,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-ol

C16H24O3 — CID 10084180

IUPAC(3R,8aR,9S)-3-methoxy-5,7,7-trimethyl-3,4,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-ol
SMILESCO[C@@H]1OCC2=C1CC(C)=C1CC(C)(C)C[C@H]1[C@@H]2O
InChIInChI=1S/C16H24O3/c1-9-5-10-13(8-19-15(10)18-4)14(17)12-7-16(2,3)6-11(9)12/h12,14-15,17H,5-8H2,1-4H3/t12-,14+,15-/m1/s1
InChIKeyYGNYRYZRMAGGGB-VHDGCEQUSA-N
MW264.36 g/mol
LogP2.80
Rot. Bonds1

About (3R,8aR,9S)-3-methoxy-5,7,7-trimethyl-3,4,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-ol

(3R,8aR,9S)-3-methoxy-5,7,7-trimethyl-3,4,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-ol (PubChem CID 10084180) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3R,8aR,9S)-3-methoxy-5,7,7-trimethyl-3,4,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-ol.

Molecular Properties

Compound Name(3R,8aR,9S)-3-methoxy-5,7,7-trimethyl-3,4,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-ol
PubChem CID10084180
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3R,8aR,9S)-3-methoxy-5,7,7-trimethyl-3,4,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-ol
SMILESCO[C@@H]1OCC2=C1CC(C)=C1CC(C)(C)C[C@H]1[C@@H]2O
InChIInChI=1S/C16H24O3/c1-9-5-10-13(8-19-15(10)18-4)14(17)12-7-16(2,3)6-11(9)12/h12,14-15,17H,5-8H2,1-4H3/t12-,14+,15-/m1/s1
InChIKeyYGNYRYZRMAGGGB-VHDGCEQUSA-N
XLogP2.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,8aR,9S)-3-methoxy-5,7,7-trimethyl-3,4,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,8aR,9S)-3-methoxy-5,7,7-trimethyl-3,4,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-ol?
The IUPAC name of (3R,8aR,9S)-3-methoxy-5,7,7-trimethyl-3,4,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-ol (CID 10084180) is (3R,8aR,9S)-3-methoxy-5,7,7-trimethyl-3,4,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-ol.
What is the SMILES notation for (3R,8aR,9S)-3-methoxy-5,7,7-trimethyl-3,4,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-ol?
The canonical SMILES for (3R,8aR,9S)-3-methoxy-5,7,7-trimethyl-3,4,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-ol is CO[C@@H]1OCC2=C1CC(C)=C1CC(C)(C)C[C@H]1[C@@H]2O.
What is the InChIKey of (3R,8aR,9S)-3-methoxy-5,7,7-trimethyl-3,4,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-ol?
The InChIKey is YGNYRYZRMAGGGB-VHDGCEQUSA-N. The full InChI is InChI=1S/C16H24O3/c1-9-5-10-13(8-19-15(10)18-4)14(17)12-7-16(2,3)6-11(9)12/h12,14-15,17H,5-8H2,1-4H3/t12-,14+,15-/m1/s1.
What are the key properties of (3R,8aR,9S)-3-methoxy-5,7,7-trimethyl-3,4,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-ol?
(3R,8aR,9S)-3-methoxy-5,7,7-trimethyl-3,4,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-ol has a molecular weight of 264.36 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR,9S)-3-methoxy-5,7,7-trimethyl-3,4,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-9-ol is sourced from PubChem (CID 10084180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).