(1aS,4aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,4a-tetrahydro-1H-cyclopropa[e]azulen-6-one

C15H22O2 — CID 10421550

IUPAC(1aS,4aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,4a-tetrahydro-1H-cyclopropa[e]azulen-6-one
SMILESCC1(C)C[C@H]2C[C@@]2(C)C2=CC(=O)[C@@](C)(O)[C@@H]2C1
InChIInChI=1S/C15H22O2/c1-13(2)6-9-7-14(9,3)10-5-12(16)15(4,17)11(10)8-13/h5,9,11,17H,6-8H2,1-4H3/t9-,11+,14+,15-/m0/s1
InChIKeyRQZGCZIEUZCSMD-PVRXDPTQSA-N
MW234.34 g/mol
LogP2.71
Rot. Bonds

About (1aS,4aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,4a-tetrahydro-1H-cyclopropa[e]azulen-6-one

(1aS,4aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,4a-tetrahydro-1H-cyclopropa[e]azulen-6-one (PubChem CID 10421550) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1aS,4aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,4a-tetrahydro-1H-cyclopropa[e]azulen-6-one.

Molecular Properties

Compound Name(1aS,4aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,4a-tetrahydro-1H-cyclopropa[e]azulen-6-one
PubChem CID10421550
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1aS,4aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,4a-tetrahydro-1H-cyclopropa[e]azulen-6-one
SMILESCC1(C)C[C@H]2C[C@@]2(C)C2=CC(=O)[C@@](C)(O)[C@@H]2C1
InChIInChI=1S/C15H22O2/c1-13(2)6-9-7-14(9,3)10-5-12(16)15(4,17)11(10)8-13/h5,9,11,17H,6-8H2,1-4H3/t9-,11+,14+,15-/m0/s1
InChIKeyRQZGCZIEUZCSMD-PVRXDPTQSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1aS,4aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,4a-tetrahydro-1H-cyclopropa[e]azulen-6-one 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,4aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,4a-tetrahydro-1H-cyclopropa[e]azulen-6-one?
The IUPAC name of (1aS,4aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,4a-tetrahydro-1H-cyclopropa[e]azulen-6-one (CID 10421550) is (1aS,4aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,4a-tetrahydro-1H-cyclopropa[e]azulen-6-one.
What is the SMILES notation for (1aS,4aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,4a-tetrahydro-1H-cyclopropa[e]azulen-6-one?
The canonical SMILES for (1aS,4aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,4a-tetrahydro-1H-cyclopropa[e]azulen-6-one is CC1(C)C[C@H]2C[C@@]2(C)C2=CC(=O)[C@@](C)(O)[C@@H]2C1.
What is the InChIKey of (1aS,4aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,4a-tetrahydro-1H-cyclopropa[e]azulen-6-one?
The InChIKey is RQZGCZIEUZCSMD-PVRXDPTQSA-N. The full InChI is InChI=1S/C15H22O2/c1-13(2)6-9-7-14(9,3)10-5-12(16)15(4,17)11(10)8-13/h5,9,11,17H,6-8H2,1-4H3/t9-,11+,14+,15-/m0/s1.
What are the key properties of (1aS,4aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,4a-tetrahydro-1H-cyclopropa[e]azulen-6-one?
(1aS,4aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,4a-tetrahydro-1H-cyclopropa[e]azulen-6-one has a molecular weight of 234.34 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,4aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,4a-tetrahydro-1H-cyclopropa[e]azulen-6-one is sourced from PubChem (CID 10421550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).