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

C15H24O2 — CID 23642712

IUPAC2-[(1aS,1bR,3R,6R,7aR)-1b,6-dimethyl-2,3,4,5,6,7a-hexahydro-1aH-azuleno[1,2-b]oxiren-3-yl]propan-2-ol
SMILESC[C@@H]1CC[C@@H](C(C)(C)O)C[C@]2(C)C1=C[C@H]1O[C@H]12
InChIInChI=1S/C15H24O2/c1-9-5-6-10(14(2,3)16)8-15(4)11(9)7-12-13(15)17-12/h7,9-10,12-13,16H,5-6,8H2,1-4H3/t9-,10-,12-,13-,15-/m1/s1
InChIKeyZQLNOTQNTMDOGU-ZUJPDMLGSA-N
MW236.35 g/mol
LogP2.91
Rot. Bonds1

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

2-[(1aS,1bR,3R,6R,7aR)-1b,6-dimethyl-2,3,4,5,6,7a-hexahydro-1aH-azuleno[1,2-b]oxiren-3-yl]propan-2-ol (PubChem CID 23642712) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 2-[(1aS,1bR,3R,6R,7aR)-1b,6-dimethyl-2,3,4,5,6,7a-hexahydro-1aH-azuleno[1,2-b]oxiren-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1aS,1bR,3R,6R,7aR)-1b,6-dimethyl-2,3,4,5,6,7a-hexahydro-1aH-azuleno[1,2-b]oxiren-3-yl]propan-2-ol
PubChem CID23642712
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name2-[(1aS,1bR,3R,6R,7aR)-1b,6-dimethyl-2,3,4,5,6,7a-hexahydro-1aH-azuleno[1,2-b]oxiren-3-yl]propan-2-ol
SMILESC[C@@H]1CC[C@@H](C(C)(C)O)C[C@]2(C)C1=C[C@H]1O[C@H]12
InChIInChI=1S/C15H24O2/c1-9-5-6-10(14(2,3)16)8-15(4)11(9)7-12-13(15)17-12/h7,9-10,12-13,16H,5-6,8H2,1-4H3/t9-,10-,12-,13-,15-/m1/s1
InChIKeyZQLNOTQNTMDOGU-ZUJPDMLGSA-N
XLogP2.91
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1aS,1bR,3R,6R,7aR)-1b,6-dimethyl-2,3,4,5,6,7a-hexahydro-1aH-azuleno[1,2-b]oxiren-3-yl]propan-2-ol?
The IUPAC name of 2-[(1aS,1bR,3R,6R,7aR)-1b,6-dimethyl-2,3,4,5,6,7a-hexahydro-1aH-azuleno[1,2-b]oxiren-3-yl]propan-2-ol (CID 23642712) is 2-[(1aS,1bR,3R,6R,7aR)-1b,6-dimethyl-2,3,4,5,6,7a-hexahydro-1aH-azuleno[1,2-b]oxiren-3-yl]propan-2-ol.
What is the SMILES notation for 2-[(1aS,1bR,3R,6R,7aR)-1b,6-dimethyl-2,3,4,5,6,7a-hexahydro-1aH-azuleno[1,2-b]oxiren-3-yl]propan-2-ol?
The canonical SMILES for 2-[(1aS,1bR,3R,6R,7aR)-1b,6-dimethyl-2,3,4,5,6,7a-hexahydro-1aH-azuleno[1,2-b]oxiren-3-yl]propan-2-ol is C[C@@H]1CC[C@@H](C(C)(C)O)C[C@]2(C)C1=C[C@H]1O[C@H]12.
What is the InChIKey of 2-[(1aS,1bR,3R,6R,7aR)-1b,6-dimethyl-2,3,4,5,6,7a-hexahydro-1aH-azuleno[1,2-b]oxiren-3-yl]propan-2-ol?
The InChIKey is ZQLNOTQNTMDOGU-ZUJPDMLGSA-N. The full InChI is InChI=1S/C15H24O2/c1-9-5-6-10(14(2,3)16)8-15(4)11(9)7-12-13(15)17-12/h7,9-10,12-13,16H,5-6,8H2,1-4H3/t9-,10-,12-,13-,15-/m1/s1.
What are the key properties of 2-[(1aS,1bR,3R,6R,7aR)-1b,6-dimethyl-2,3,4,5,6,7a-hexahydro-1aH-azuleno[1,2-b]oxiren-3-yl]propan-2-ol?
2-[(1aS,1bR,3R,6R,7aR)-1b,6-dimethyl-2,3,4,5,6,7a-hexahydro-1aH-azuleno[1,2-b]oxiren-3-yl]propan-2-ol has a molecular weight of 236.35 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1aS,1bR,3R,6R,7aR)-1b,6-dimethyl-2,3,4,5,6,7a-hexahydro-1aH-azuleno[1,2-b]oxiren-3-yl]propan-2-ol is sourced from PubChem (CID 23642712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).