(1R,1aR,4S,7R,7aS,7bR)-4-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,3,7,7a,7b-hexahydrocyclopropa[e]azulen-6-one

C15H22O3 — CID 156581334

IUPAC(1R,1aR,4S,7R,7aS,7bR)-4-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,3,7,7a,7b-hexahydrocyclopropa[e]azulen-6-one
SMILESC[C@H]1C(=O)C=C2[C@H]1[C@H]1[C@@H](CC[C@]2(C)O)[C@@]1(C)CO
InChIInChI=1S/C15H22O3/c1-8-11(17)6-10-12(8)13-9(14(13,2)7-16)4-5-15(10,3)18/h6,8-9,12-13,16,18H,4-5,7H2,1-3H3/t8-,9+,12-,13+,14+,15-/m0/s1
InChIKeyLQOMZJVJJRAEIR-OPXNNSIXSA-N
MW250.34 g/mol
LogP1.54
Rot. Bonds1

About (1R,1aR,4S,7R,7aS,7bR)-4-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,3,7,7a,7b-hexahydrocyclopropa[e]azulen-6-one

(1R,1aR,4S,7R,7aS,7bR)-4-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,3,7,7a,7b-hexahydrocyclopropa[e]azulen-6-one (PubChem CID 156581334) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,1aR,4S,7R,7aS,7bR)-4-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,3,7,7a,7b-hexahydrocyclopropa[e]azulen-6-one.

Molecular Properties

Compound Name(1R,1aR,4S,7R,7aS,7bR)-4-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,3,7,7a,7b-hexahydrocyclopropa[e]azulen-6-one
PubChem CID156581334
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,1aR,4S,7R,7aS,7bR)-4-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,3,7,7a,7b-hexahydrocyclopropa[e]azulen-6-one
SMILESC[C@H]1C(=O)C=C2[C@H]1[C@H]1[C@@H](CC[C@]2(C)O)[C@@]1(C)CO
InChIInChI=1S/C15H22O3/c1-8-11(17)6-10-12(8)13-9(14(13,2)7-16)4-5-15(10,3)18/h6,8-9,12-13,16,18H,4-5,7H2,1-3H3/t8-,9+,12-,13+,14+,15-/m0/s1
InChIKeyLQOMZJVJJRAEIR-OPXNNSIXSA-N
XLogP1.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,1aR,4S,7R,7aS,7bR)-4-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,3,7,7a,7b-hexahydrocyclopropa[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 (1R,1aR,4S,7R,7aS,7bR)-4-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,3,7,7a,7b-hexahydrocyclopropa[e]azulen-6-one?
The IUPAC name of (1R,1aR,4S,7R,7aS,7bR)-4-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,3,7,7a,7b-hexahydrocyclopropa[e]azulen-6-one (CID 156581334) is (1R,1aR,4S,7R,7aS,7bR)-4-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,3,7,7a,7b-hexahydrocyclopropa[e]azulen-6-one.
What is the SMILES notation for (1R,1aR,4S,7R,7aS,7bR)-4-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,3,7,7a,7b-hexahydrocyclopropa[e]azulen-6-one?
The canonical SMILES for (1R,1aR,4S,7R,7aS,7bR)-4-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,3,7,7a,7b-hexahydrocyclopropa[e]azulen-6-one is C[C@H]1C(=O)C=C2[C@H]1[C@H]1[C@@H](CC[C@]2(C)O)[C@@]1(C)CO.
What is the InChIKey of (1R,1aR,4S,7R,7aS,7bR)-4-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,3,7,7a,7b-hexahydrocyclopropa[e]azulen-6-one?
The InChIKey is LQOMZJVJJRAEIR-OPXNNSIXSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-11(17)6-10-12(8)13-9(14(13,2)7-16)4-5-15(10,3)18/h6,8-9,12-13,16,18H,4-5,7H2,1-3H3/t8-,9+,12-,13+,14+,15-/m0/s1.
What are the key properties of (1R,1aR,4S,7R,7aS,7bR)-4-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,3,7,7a,7b-hexahydrocyclopropa[e]azulen-6-one?
(1R,1aR,4S,7R,7aS,7bR)-4-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,3,7,7a,7b-hexahydrocyclopropa[e]azulen-6-one has a molecular weight of 250.34 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aR,4S,7R,7aS,7bR)-4-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,3,7,7a,7b-hexahydrocyclopropa[e]azulen-6-one is sourced from PubChem (CID 156581334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).