(1aS,2aR,5R,5aS,6S,7aR)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-5,6-diol

C15H26O3 — CID 11345827

IUPAC(1aS,2aR,5R,5aS,6S,7aR)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-5,6-diol
SMILESCC(C)[C@]1(O)CC[C@]2(C)C[C@@H]3O[C@]3(C)C[C@H](O)[C@H]21
InChIInChI=1S/C15H26O3/c1-9(2)15(17)6-5-13(3)8-11-14(4,18-11)7-10(16)12(13)15/h9-12,16-17H,5-8H2,1-4H3/t10-,11-,12+,13+,14+,15+/m0/s1
InChIKeyZCDLQSJEDFNXTD-BBZRCZKMSA-N
MW254.37 g/mol
LogP2.10
Rot. Bonds1

About (1aS,2aR,5R,5aS,6S,7aR)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-5,6-diol

(1aS,2aR,5R,5aS,6S,7aR)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-5,6-diol (PubChem CID 11345827) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1aS,2aR,5R,5aS,6S,7aR)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-5,6-diol.

Molecular Properties

Compound Name(1aS,2aR,5R,5aS,6S,7aR)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-5,6-diol
PubChem CID11345827
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1aS,2aR,5R,5aS,6S,7aR)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-5,6-diol
SMILESCC(C)[C@]1(O)CC[C@]2(C)C[C@@H]3O[C@]3(C)C[C@H](O)[C@H]21
InChIInChI=1S/C15H26O3/c1-9(2)15(17)6-5-13(3)8-11-14(4,18-11)7-10(16)12(13)15/h9-12,16-17H,5-8H2,1-4H3/t10-,11-,12+,13+,14+,15+/m0/s1
InChIKeyZCDLQSJEDFNXTD-BBZRCZKMSA-N
XLogP2.10
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1aS,2aR,5R,5aS,6S,7aR)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-5,6-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 (1aS,2aR,5R,5aS,6S,7aR)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-5,6-diol?
The IUPAC name of (1aS,2aR,5R,5aS,6S,7aR)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-5,6-diol (CID 11345827) is (1aS,2aR,5R,5aS,6S,7aR)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-5,6-diol.
What is the SMILES notation for (1aS,2aR,5R,5aS,6S,7aR)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-5,6-diol?
The canonical SMILES for (1aS,2aR,5R,5aS,6S,7aR)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-5,6-diol is CC(C)[C@]1(O)CC[C@]2(C)C[C@@H]3O[C@]3(C)C[C@H](O)[C@H]21.
What is the InChIKey of (1aS,2aR,5R,5aS,6S,7aR)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-5,6-diol?
The InChIKey is ZCDLQSJEDFNXTD-BBZRCZKMSA-N. The full InChI is InChI=1S/C15H26O3/c1-9(2)15(17)6-5-13(3)8-11-14(4,18-11)7-10(16)12(13)15/h9-12,16-17H,5-8H2,1-4H3/t10-,11-,12+,13+,14+,15+/m0/s1.
What are the key properties of (1aS,2aR,5R,5aS,6S,7aR)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-5,6-diol?
(1aS,2aR,5R,5aS,6S,7aR)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-5,6-diol has a molecular weight of 254.37 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2aR,5R,5aS,6S,7aR)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-5,6-diol is sourced from PubChem (CID 11345827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).