(3aR,4S,5S,8R,8aR)-4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde

C15H24O3 — CID 14412874

IUPAC(3aR,4S,5S,8R,8aR)-4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde
SMILESC[C@H]1C=C(C=O)[C@@H](CO)[C@@H](O)[C@@H]2CC(C)(C)C[C@@H]21
InChIInChI=1S/C15H24O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7,9,11-14,17-18H,5-6,8H2,1-3H3/t9-,11+,12+,13+,14-/m0/s1
InChIKeyMABZIKXHSLOMDZ-RBQFQAMWSA-N
MW252.35 g/mol
LogP1.78
Rot. Bonds2

About (3aR,4S,5S,8R,8aR)-4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde

(3aR,4S,5S,8R,8aR)-4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde (PubChem CID 14412874) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3aR,4S,5S,8R,8aR)-4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde.

Molecular Properties

Compound Name(3aR,4S,5S,8R,8aR)-4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde
PubChem CID14412874
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3aR,4S,5S,8R,8aR)-4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde
SMILESC[C@H]1C=C(C=O)[C@@H](CO)[C@@H](O)[C@@H]2CC(C)(C)C[C@@H]21
InChIInChI=1S/C15H24O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7,9,11-14,17-18H,5-6,8H2,1-3H3/t9-,11+,12+,13+,14-/m0/s1
InChIKeyMABZIKXHSLOMDZ-RBQFQAMWSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3aR,4S,5S,8R,8aR)-4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R)-2,2,8-trimethyl-3,3a,8,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde
CID 10443952
(5R,5aR,8aR,9S,9aS)-9-hydroxy-5,7,7-trimethyl-1,5,5a,6,8,8a,9,9a-octahydroazuleno[5,6-c]furan-3-one
CID 14109864
3,5,5-trimethylcyclohexene-1-carbaldehyde
CID 11084067
(1R,5R,7R)-7-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
CID 162919839
(2R,5R,8S)-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde
CID 56928137
(3,3-dimethyl-8-bicyclo[3.2.1]octanyl)methanol
CID 115013484
3,3-dimethylcyclobutane-1-carbaldehyde;(3,3-dimethylcyclobutyl)methanol
CID 161058760
2,2,8-trimethyl-3,3a,6,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde
CID 53461824
3-(hydroxymethyl)-5,5-dimethylcyclohex-2-ene-1-carbaldehyde
CID 174516452
6-hydroxy-4-methylcyclohexene-1-carbaldehyde
CID 73020671
2-(hydroxymethyl)-3,3,5,5-tetramethylcyclohexan-1-ol
CID 130126601
(1S,2S,4S,5S,9R,10S,13R)-2-hydroxy-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carbaldehyde
CID 163009393

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,8R,8aR)-4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde?
The IUPAC name of (3aR,4S,5S,8R,8aR)-4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde (CID 14412874) is (3aR,4S,5S,8R,8aR)-4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde.
What is the SMILES notation for (3aR,4S,5S,8R,8aR)-4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde?
The canonical SMILES for (3aR,4S,5S,8R,8aR)-4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde is C[C@H]1C=C(C=O)[C@@H](CO)[C@@H](O)[C@@H]2CC(C)(C)C[C@@H]21.
What is the InChIKey of (3aR,4S,5S,8R,8aR)-4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde?
The InChIKey is MABZIKXHSLOMDZ-RBQFQAMWSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7,9,11-14,17-18H,5-6,8H2,1-3H3/t9-,11+,12+,13+,14-/m0/s1.
What are the key properties of (3aR,4S,5S,8R,8aR)-4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde?
(3aR,4S,5S,8R,8aR)-4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde has a molecular weight of 252.35 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,8R,8aR)-4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde is sourced from PubChem (CID 14412874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).