(1aR,2S,3aR,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa[e]inden-3-one

C15H24O3 — CID 163032613

IUPAC(1aR,2S,3aR,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa[e]inden-3-one
SMILESCC1(C)C[C@H]2C(=O)[C@H](CO)[C@]3(CO)C[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H24O3/c1-13(2)4-9-10(5-13)14(3)7-15(14,8-17)11(6-16)12(9)18/h9-11,16-17H,4-8H2,1-3H3/t9-,10+,11+,14-,15-/m1/s1
InChIKeyOKTHASHGAIQNFF-CDYMVBJSSA-N
MW252.35 g/mol
LogP1.62
Rot. Bonds2

About (1aR,2S,3aR,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa[e]inden-3-one

(1aR,2S,3aR,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa[e]inden-3-one (PubChem CID 163032613) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1aR,2S,3aR,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa[e]inden-3-one.

Molecular Properties

Compound Name(1aR,2S,3aR,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa[e]inden-3-one
PubChem CID163032613
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1aR,2S,3aR,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa[e]inden-3-one
SMILESCC1(C)C[C@H]2C(=O)[C@H](CO)[C@]3(CO)C[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H24O3/c1-13(2)4-9-10(5-13)14(3)7-15(14,8-17)11(6-16)12(9)18/h9-11,16-17H,4-8H2,1-3H3/t9-,10+,11+,14-,15-/m1/s1
InChIKeyOKTHASHGAIQNFF-CDYMVBJSSA-N
XLogP1.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1aR,2S,3aR,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa[e]inden-3-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 (1aR,2S,3aR,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa[e]inden-3-one?
The IUPAC name of (1aR,2S,3aR,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa[e]inden-3-one (CID 163032613) is (1aR,2S,3aR,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa[e]inden-3-one.
What is the SMILES notation for (1aR,2S,3aR,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa[e]inden-3-one?
The canonical SMILES for (1aR,2S,3aR,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa[e]inden-3-one is CC1(C)C[C@H]2C(=O)[C@H](CO)[C@]3(CO)C[C@]3(C)[C@H]2C1.
What is the InChIKey of (1aR,2S,3aR,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa[e]inden-3-one?
The InChIKey is OKTHASHGAIQNFF-CDYMVBJSSA-N. The full InChI is InChI=1S/C15H24O3/c1-13(2)4-9-10(5-13)14(3)7-15(14,8-17)11(6-16)12(9)18/h9-11,16-17H,4-8H2,1-3H3/t9-,10+,11+,14-,15-/m1/s1.
What are the key properties of (1aR,2S,3aR,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa[e]inden-3-one?
(1aR,2S,3aR,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa[e]inden-3-one has a molecular weight of 252.35 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2S,3aR,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa[e]inden-3-one is sourced from PubChem (CID 163032613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).