(1R,3aS,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,8-diol

C15H26O2 — CID 102050003

IUPAC(1R,3aS,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,8-diol
SMILESCC1=CC[C@H](C(C)C)[C@H](O)[C@@H]2[C@@H]1CC[C@@]2(C)O
InChIInChI=1S/C15H26O2/c1-9(2)11-6-5-10(3)12-7-8-15(4,17)13(12)14(11)16/h5,9,11-14,16-17H,6-8H2,1-4H3/t11-,12-,13+,14+,15-/m1/s1
InChIKeyYBHCVYGFEJLPAW-NIFZNCRKSA-N
MW238.37 g/mol
LogP2.75
Rot. Bonds1

About (1R,3aS,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,8-diol

(1R,3aS,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,8-diol (PubChem CID 102050003) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1R,3aS,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,8-diol.

Molecular Properties

Compound Name(1R,3aS,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,8-diol
PubChem CID102050003
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1R,3aS,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,8-diol
SMILESCC1=CC[C@H](C(C)C)[C@H](O)[C@@H]2[C@@H]1CC[C@@]2(C)O
InChIInChI=1S/C15H26O2/c1-9(2)11-6-5-10(3)12-7-8-15(4,17)13(12)14(11)16/h5,9,11-14,16-17H,6-8H2,1-4H3/t11-,12-,13+,14+,15-/m1/s1
InChIKeyYBHCVYGFEJLPAW-NIFZNCRKSA-N
XLogP2.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aS,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,8-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,8-diol?
The IUPAC name of (1R,3aS,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,8-diol (CID 102050003) is (1R,3aS,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,8-diol.
What is the SMILES notation for (1R,3aS,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,8-diol?
The canonical SMILES for (1R,3aS,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,8-diol is CC1=CC[C@H](C(C)C)[C@H](O)[C@@H]2[C@@H]1CC[C@@]2(C)O.
What is the InChIKey of (1R,3aS,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,8-diol?
The InChIKey is YBHCVYGFEJLPAW-NIFZNCRKSA-N. The full InChI is InChI=1S/C15H26O2/c1-9(2)11-6-5-10(3)12-7-8-15(4,17)13(12)14(11)16/h5,9,11-14,16-17H,6-8H2,1-4H3/t11-,12-,13+,14+,15-/m1/s1.
What are the key properties of (1R,3aS,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,8-diol?
(1R,3aS,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,8-diol has a molecular weight of 238.37 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,8-diol is sourced from PubChem (CID 102050003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).