(1aS,2aR,5R,5aR,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-1a,2,3,4,5a,7-hexahydroazuleno[6,7-b]oxiren-6-one

C15H24O3 — CID 11322725

IUPAC(1aS,2aR,5R,5aR,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-1a,2,3,4,5a,7-hexahydroazuleno[6,7-b]oxiren-6-one
SMILESCC(C)[C@]1(O)CC[C@]2(C)C[C@@H]3O[C@]3(C)CC(=O)[C@H]21
InChIInChI=1S/C15H24O3/c1-9(2)15(17)6-5-13(3)8-11-14(4,18-11)7-10(16)12(13)15/h9,11-12,17H,5-8H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1
InChIKeyISSIBRVEWKOYFA-NJVJYBDUSA-N
MW252.35 g/mol
LogP2.31
Rot. Bonds1

About (1aS,2aR,5R,5aR,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-1a,2,3,4,5a,7-hexahydroazuleno[6,7-b]oxiren-6-one

(1aS,2aR,5R,5aR,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-1a,2,3,4,5a,7-hexahydroazuleno[6,7-b]oxiren-6-one (PubChem CID 11322725) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1aS,2aR,5R,5aR,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-1a,2,3,4,5a,7-hexahydroazuleno[6,7-b]oxiren-6-one.

Molecular Properties

Compound Name(1aS,2aR,5R,5aR,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-1a,2,3,4,5a,7-hexahydroazuleno[6,7-b]oxiren-6-one
PubChem CID11322725
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1aS,2aR,5R,5aR,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-1a,2,3,4,5a,7-hexahydroazuleno[6,7-b]oxiren-6-one
SMILESCC(C)[C@]1(O)CC[C@]2(C)C[C@@H]3O[C@]3(C)CC(=O)[C@H]21
InChIInChI=1S/C15H24O3/c1-9(2)15(17)6-5-13(3)8-11-14(4,18-11)7-10(16)12(13)15/h9,11-12,17H,5-8H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1
InChIKeyISSIBRVEWKOYFA-NJVJYBDUSA-N
XLogP2.31
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1aS,2aR,5R,5aR,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-1a,2,3,4,5a,7-hexahydroazuleno[6,7-b]oxiren-6-one?
The IUPAC name of (1aS,2aR,5R,5aR,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-1a,2,3,4,5a,7-hexahydroazuleno[6,7-b]oxiren-6-one (CID 11322725) is (1aS,2aR,5R,5aR,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-1a,2,3,4,5a,7-hexahydroazuleno[6,7-b]oxiren-6-one.
What is the SMILES notation for (1aS,2aR,5R,5aR,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-1a,2,3,4,5a,7-hexahydroazuleno[6,7-b]oxiren-6-one?
The canonical SMILES for (1aS,2aR,5R,5aR,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-1a,2,3,4,5a,7-hexahydroazuleno[6,7-b]oxiren-6-one is CC(C)[C@]1(O)CC[C@]2(C)C[C@@H]3O[C@]3(C)CC(=O)[C@H]21.
What is the InChIKey of (1aS,2aR,5R,5aR,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-1a,2,3,4,5a,7-hexahydroazuleno[6,7-b]oxiren-6-one?
The InChIKey is ISSIBRVEWKOYFA-NJVJYBDUSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)15(17)6-5-13(3)8-11-14(4,18-11)7-10(16)12(13)15/h9,11-12,17H,5-8H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1.
What are the key properties of (1aS,2aR,5R,5aR,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-1a,2,3,4,5a,7-hexahydroazuleno[6,7-b]oxiren-6-one?
(1aS,2aR,5R,5aR,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-1a,2,3,4,5a,7-hexahydroazuleno[6,7-b]oxiren-6-one has a molecular weight of 252.35 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2aR,5R,5aR,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-1a,2,3,4,5a,7-hexahydroazuleno[6,7-b]oxiren-6-one is sourced from PubChem (CID 11322725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).