(1aS,4S,4aS,7S,7bS)-4,7-dimethyl-1a-propan-2-yl-3,4,4a,5,6,7b-hexahydro-2H-azuleno[7,8-b]oxirene-7,7a-diol

C15H26O3 — CID 11139693

IUPAC(1aS,4S,4aS,7S,7bS)-4,7-dimethyl-1a-propan-2-yl-3,4,4a,5,6,7b-hexahydro-2H-azuleno[7,8-b]oxirene-7,7a-diol
SMILESCC(C)[C@@]12CC[C@H](C)[C@@H]3CC[C@](C)(O)C3(O)[C@@H]1O2
InChIInChI=1S/C15H26O3/c1-9(2)14-8-5-10(3)11-6-7-13(4,16)15(11,17)12(14)18-14/h9-12,16-17H,5-8H2,1-4H3/t10-,11-,12+,13-,14-,15?/m0/s1
InChIKeyRVUOKEAXBYPMTK-CBVGONHWSA-N
MW254.37 g/mol
LogP2.10
Rot. Bonds1

About (1aS,4S,4aS,7S,7bS)-4,7-dimethyl-1a-propan-2-yl-3,4,4a,5,6,7b-hexahydro-2H-azuleno[7,8-b]oxirene-7,7a-diol

(1aS,4S,4aS,7S,7bS)-4,7-dimethyl-1a-propan-2-yl-3,4,4a,5,6,7b-hexahydro-2H-azuleno[7,8-b]oxirene-7,7a-diol (PubChem CID 11139693) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1aS,4S,4aS,7S,7bS)-4,7-dimethyl-1a-propan-2-yl-3,4,4a,5,6,7b-hexahydro-2H-azuleno[7,8-b]oxirene-7,7a-diol.

Molecular Properties

Compound Name(1aS,4S,4aS,7S,7bS)-4,7-dimethyl-1a-propan-2-yl-3,4,4a,5,6,7b-hexahydro-2H-azuleno[7,8-b]oxirene-7,7a-diol
PubChem CID11139693
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1aS,4S,4aS,7S,7bS)-4,7-dimethyl-1a-propan-2-yl-3,4,4a,5,6,7b-hexahydro-2H-azuleno[7,8-b]oxirene-7,7a-diol
SMILESCC(C)[C@@]12CC[C@H](C)[C@@H]3CC[C@](C)(O)C3(O)[C@@H]1O2
InChIInChI=1S/C15H26O3/c1-9(2)14-8-5-10(3)11-6-7-13(4,16)15(11,17)12(14)18-14/h9-12,16-17H,5-8H2,1-4H3/t10-,11-,12+,13-,14-,15?/m0/s1
InChIKeyRVUOKEAXBYPMTK-CBVGONHWSA-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,4S,4aS,7S,7bS)-4,7-dimethyl-1a-propan-2-yl-3,4,4a,5,6,7b-hexahydro-2H-azuleno[7,8-b]oxirene-7,7a-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,4S,4aS,7S,7bS)-4,7-dimethyl-1a-propan-2-yl-3,4,4a,5,6,7b-hexahydro-2H-azuleno[7,8-b]oxirene-7,7a-diol?
The IUPAC name of (1aS,4S,4aS,7S,7bS)-4,7-dimethyl-1a-propan-2-yl-3,4,4a,5,6,7b-hexahydro-2H-azuleno[7,8-b]oxirene-7,7a-diol (CID 11139693) is (1aS,4S,4aS,7S,7bS)-4,7-dimethyl-1a-propan-2-yl-3,4,4a,5,6,7b-hexahydro-2H-azuleno[7,8-b]oxirene-7,7a-diol.
What is the SMILES notation for (1aS,4S,4aS,7S,7bS)-4,7-dimethyl-1a-propan-2-yl-3,4,4a,5,6,7b-hexahydro-2H-azuleno[7,8-b]oxirene-7,7a-diol?
The canonical SMILES for (1aS,4S,4aS,7S,7bS)-4,7-dimethyl-1a-propan-2-yl-3,4,4a,5,6,7b-hexahydro-2H-azuleno[7,8-b]oxirene-7,7a-diol is CC(C)[C@@]12CC[C@H](C)[C@@H]3CC[C@](C)(O)C3(O)[C@@H]1O2.
What is the InChIKey of (1aS,4S,4aS,7S,7bS)-4,7-dimethyl-1a-propan-2-yl-3,4,4a,5,6,7b-hexahydro-2H-azuleno[7,8-b]oxirene-7,7a-diol?
The InChIKey is RVUOKEAXBYPMTK-CBVGONHWSA-N. The full InChI is InChI=1S/C15H26O3/c1-9(2)14-8-5-10(3)11-6-7-13(4,16)15(11,17)12(14)18-14/h9-12,16-17H,5-8H2,1-4H3/t10-,11-,12+,13-,14-,15?/m0/s1.
What are the key properties of (1aS,4S,4aS,7S,7bS)-4,7-dimethyl-1a-propan-2-yl-3,4,4a,5,6,7b-hexahydro-2H-azuleno[7,8-b]oxirene-7,7a-diol?
(1aS,4S,4aS,7S,7bS)-4,7-dimethyl-1a-propan-2-yl-3,4,4a,5,6,7b-hexahydro-2H-azuleno[7,8-b]oxirene-7,7a-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,4S,4aS,7S,7bS)-4,7-dimethyl-1a-propan-2-yl-3,4,4a,5,6,7b-hexahydro-2H-azuleno[7,8-b]oxirene-7,7a-diol is sourced from PubChem (CID 11139693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).