(7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one

C14H22O3 — CID 73212332

IUPAC(7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one
SMILESC[C@H]1[C@H](O)CC(=O)C(CO)=C2CC(C)(C)C[C@H]21
InChIInChI=1S/C14H22O3/c1-8-9-5-14(2,3)6-10(9)11(7-15)13(17)4-12(8)16/h8-9,12,15-16H,4-7H2,1-3H3/t8-,9+,12-/m1/s1
InChIKeyDRCYOHQQAWDACQ-VDDIYKPWSA-N
MW238.33 g/mol
LogP1.68
Rot. Bonds1

About (7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one

(7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one (PubChem CID 73212332) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one.

Molecular Properties

Compound Name(7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one
PubChem CID73212332
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one
SMILESC[C@H]1[C@H](O)CC(=O)C(CO)=C2CC(C)(C)C[C@H]21
InChIInChI=1S/C14H22O3/c1-8-9-5-14(2,3)6-10(9)11(7-15)13(17)4-12(8)16/h8-9,12,15-16H,4-7H2,1-3H3/t8-,9+,12-/m1/s1
InChIKeyDRCYOHQQAWDACQ-VDDIYKPWSA-N
XLogP1.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-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 (7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one?
The IUPAC name of (7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one (CID 73212332) is (7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one.
What is the SMILES notation for (7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one?
The canonical SMILES for (7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one is C[C@H]1[C@H](O)CC(=O)C(CO)=C2CC(C)(C)C[C@H]21.
What is the InChIKey of (7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one?
The InChIKey is DRCYOHQQAWDACQ-VDDIYKPWSA-N. The full InChI is InChI=1S/C14H22O3/c1-8-9-5-14(2,3)6-10(9)11(7-15)13(17)4-12(8)16/h8-9,12,15-16H,4-7H2,1-3H3/t8-,9+,12-/m1/s1.
What are the key properties of (7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one?
(7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one has a molecular weight of 238.33 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one is sourced from PubChem (CID 73212332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).