(3aR,8S,8aR)-3-ethyl-8-hydroxy-6-(hydroxymethyl)-8a-methyl-3a,4,7,8-tetrahydroazulen-1-one

C14H20O3 — CID 139585775

IUPAC(3aR,8S,8aR)-3-ethyl-8-hydroxy-6-(hydroxymethyl)-8a-methyl-3a,4,7,8-tetrahydroazulen-1-one
SMILESCCC1=CC(=O)[C@]2(C)[C@@H]1CC=C(CO)C[C@@H]2O
InChIInChI=1S/C14H20O3/c1-3-10-7-13(17)14(2)11(10)5-4-9(8-15)6-12(14)16/h4,7,11-12,15-16H,3,5-6,8H2,1-2H3/t11-,12+,14-/m1/s1
InChIKeyGFYHPKUYDFUKNL-MBNYWOFBSA-N
MW236.31 g/mol
LogP1.60
Rot. Bonds2

About (3aR,8S,8aR)-3-ethyl-8-hydroxy-6-(hydroxymethyl)-8a-methyl-3a,4,7,8-tetrahydroazulen-1-one

(3aR,8S,8aR)-3-ethyl-8-hydroxy-6-(hydroxymethyl)-8a-methyl-3a,4,7,8-tetrahydroazulen-1-one (PubChem CID 139585775) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3aR,8S,8aR)-3-ethyl-8-hydroxy-6-(hydroxymethyl)-8a-methyl-3a,4,7,8-tetrahydroazulen-1-one.

Molecular Properties

Compound Name(3aR,8S,8aR)-3-ethyl-8-hydroxy-6-(hydroxymethyl)-8a-methyl-3a,4,7,8-tetrahydroazulen-1-one
PubChem CID139585775
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3aR,8S,8aR)-3-ethyl-8-hydroxy-6-(hydroxymethyl)-8a-methyl-3a,4,7,8-tetrahydroazulen-1-one
SMILESCCC1=CC(=O)[C@]2(C)[C@@H]1CC=C(CO)C[C@@H]2O
InChIInChI=1S/C14H20O3/c1-3-10-7-13(17)14(2)11(10)5-4-9(8-15)6-12(14)16/h4,7,11-12,15-16H,3,5-6,8H2,1-2H3/t11-,12+,14-/m1/s1
InChIKeyGFYHPKUYDFUKNL-MBNYWOFBSA-N
XLogP1.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,8S,8aR)-3-ethyl-8-hydroxy-6-(hydroxymethyl)-8a-methyl-3a,4,7,8-tetrahydroazulen-1-one with MolForge

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Related Compounds

9-Epiblumenol B
CID 14135401
15-Hydroxysolavetivone
CID 25200393
(1R,4Z,9S)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one
CID 13970045
6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one
CID 45359408
Npc111520
CID 14135402
(2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione
CID 14378403
Jasminodiol
CID 24896698
Oxysolavetivone
CID 74427721
Aculene C
CID 139586350
Aculene D
CID 146672910
Cesputularin E
CID 10062665
Cespitularin F
CID 11120662

Frequently Asked Questions

What is the IUPAC name of (3aR,8S,8aR)-3-ethyl-8-hydroxy-6-(hydroxymethyl)-8a-methyl-3a,4,7,8-tetrahydroazulen-1-one?
The IUPAC name of (3aR,8S,8aR)-3-ethyl-8-hydroxy-6-(hydroxymethyl)-8a-methyl-3a,4,7,8-tetrahydroazulen-1-one (CID 139585775) is (3aR,8S,8aR)-3-ethyl-8-hydroxy-6-(hydroxymethyl)-8a-methyl-3a,4,7,8-tetrahydroazulen-1-one.
What is the SMILES notation for (3aR,8S,8aR)-3-ethyl-8-hydroxy-6-(hydroxymethyl)-8a-methyl-3a,4,7,8-tetrahydroazulen-1-one?
The canonical SMILES for (3aR,8S,8aR)-3-ethyl-8-hydroxy-6-(hydroxymethyl)-8a-methyl-3a,4,7,8-tetrahydroazulen-1-one is CCC1=CC(=O)[C@]2(C)[C@@H]1CC=C(CO)C[C@@H]2O.
What is the InChIKey of (3aR,8S,8aR)-3-ethyl-8-hydroxy-6-(hydroxymethyl)-8a-methyl-3a,4,7,8-tetrahydroazulen-1-one?
The InChIKey is GFYHPKUYDFUKNL-MBNYWOFBSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-10-7-13(17)14(2)11(10)5-4-9(8-15)6-12(14)16/h4,7,11-12,15-16H,3,5-6,8H2,1-2H3/t11-,12+,14-/m1/s1.
What are the key properties of (3aR,8S,8aR)-3-ethyl-8-hydroxy-6-(hydroxymethyl)-8a-methyl-3a,4,7,8-tetrahydroazulen-1-one?
(3aR,8S,8aR)-3-ethyl-8-hydroxy-6-(hydroxymethyl)-8a-methyl-3a,4,7,8-tetrahydroazulen-1-one has a molecular weight of 236.31 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8S,8aR)-3-ethyl-8-hydroxy-6-(hydroxymethyl)-8a-methyl-3a,4,7,8-tetrahydroazulen-1-one is sourced from PubChem (CID 139585775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).