ethyl (1S,3aS,8aS)-3a-hydroxy-8-methylidene-1,2,3,4,5,6,7,8a-octahydroazulene-1-carboxylate

C14H22O3 — CID 10037211

IUPACethyl (1S,3aS,8aS)-3a-hydroxy-8-methylidene-1,2,3,4,5,6,7,8a-octahydroazulene-1-carboxylate
SMILESC=C1CCCC[C@]2(O)CC[C@H](C(=O)OCC)[C@@H]12
InChIInChI=1S/C14H22O3/c1-3-17-13(15)11-7-9-14(16)8-5-4-6-10(2)12(11)14/h11-12,16H,2-9H2,1H3/t11-,12+,14-/m0/s1
InChIKeyRZVVJRLJZVGSOV-SCRDCRAPSA-N
MW238.33 g/mol
LogP2.44
Rot. Bonds2

About ethyl (1S,3aS,8aS)-3a-hydroxy-8-methylidene-1,2,3,4,5,6,7,8a-octahydroazulene-1-carboxylate

ethyl (1S,3aS,8aS)-3a-hydroxy-8-methylidene-1,2,3,4,5,6,7,8a-octahydroazulene-1-carboxylate (PubChem CID 10037211) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl (1S,3aS,8aS)-3a-hydroxy-8-methylidene-1,2,3,4,5,6,7,8a-octahydroazulene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aS,8aS)-3a-hydroxy-8-methylidene-1,2,3,4,5,6,7,8a-octahydroazulene-1-carboxylate
PubChem CID10037211
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl (1S,3aS,8aS)-3a-hydroxy-8-methylidene-1,2,3,4,5,6,7,8a-octahydroazulene-1-carboxylate
SMILESC=C1CCCC[C@]2(O)CC[C@H](C(=O)OCC)[C@@H]12
InChIInChI=1S/C14H22O3/c1-3-17-13(15)11-7-9-14(16)8-5-4-6-10(2)12(11)14/h11-12,16H,2-9H2,1H3/t11-,12+,14-/m0/s1
InChIKeyRZVVJRLJZVGSOV-SCRDCRAPSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1S,3aS,8aS)-3a-hydroxy-8-methylidene-1,2,3,4,5,6,7,8a-octahydroazulene-1-carboxylate 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 ethyl (1S,3aS,8aS)-3a-hydroxy-8-methylidene-1,2,3,4,5,6,7,8a-octahydroazulene-1-carboxylate?
The IUPAC name of ethyl (1S,3aS,8aS)-3a-hydroxy-8-methylidene-1,2,3,4,5,6,7,8a-octahydroazulene-1-carboxylate (CID 10037211) is ethyl (1S,3aS,8aS)-3a-hydroxy-8-methylidene-1,2,3,4,5,6,7,8a-octahydroazulene-1-carboxylate.
What is the SMILES notation for ethyl (1S,3aS,8aS)-3a-hydroxy-8-methylidene-1,2,3,4,5,6,7,8a-octahydroazulene-1-carboxylate?
The canonical SMILES for ethyl (1S,3aS,8aS)-3a-hydroxy-8-methylidene-1,2,3,4,5,6,7,8a-octahydroazulene-1-carboxylate is C=C1CCCC[C@]2(O)CC[C@H](C(=O)OCC)[C@@H]12.
What is the InChIKey of ethyl (1S,3aS,8aS)-3a-hydroxy-8-methylidene-1,2,3,4,5,6,7,8a-octahydroazulene-1-carboxylate?
The InChIKey is RZVVJRLJZVGSOV-SCRDCRAPSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-17-13(15)11-7-9-14(16)8-5-4-6-10(2)12(11)14/h11-12,16H,2-9H2,1H3/t11-,12+,14-/m0/s1.
What are the key properties of ethyl (1S,3aS,8aS)-3a-hydroxy-8-methylidene-1,2,3,4,5,6,7,8a-octahydroazulene-1-carboxylate?
ethyl (1S,3aS,8aS)-3a-hydroxy-8-methylidene-1,2,3,4,5,6,7,8a-octahydroazulene-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aS,8aS)-3a-hydroxy-8-methylidene-1,2,3,4,5,6,7,8a-octahydroazulene-1-carboxylate is sourced from PubChem (CID 10037211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).