methyl (3aS,8aS)-5-ethenyl-8a-hydroxy-1,2,3,4,7,8-hexahydroazulene-3a-carboxylate

C14H20O3 — CID 135039887

IUPACmethyl (3aS,8aS)-5-ethenyl-8a-hydroxy-1,2,3,4,7,8-hexahydroazulene-3a-carboxylate
SMILESC=CC1=CCC[C@@]2(O)CCC[C@]2(C(=O)OC)C1
InChIInChI=1S/C14H20O3/c1-3-11-6-4-8-14(16)9-5-7-13(14,10-11)12(15)17-2/h3,6,16H,1,4-5,7-10H2,2H3/t13-,14-/m1/s1
InChIKeyZYTJYWMLEPRJIL-ZIAGYGMSSA-N
MW236.31 g/mol
LogP2.36
Rot. Bonds2

About methyl (3aS,8aS)-5-ethenyl-8a-hydroxy-1,2,3,4,7,8-hexahydroazulene-3a-carboxylate

methyl (3aS,8aS)-5-ethenyl-8a-hydroxy-1,2,3,4,7,8-hexahydroazulene-3a-carboxylate (PubChem CID 135039887) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl (3aS,8aS)-5-ethenyl-8a-hydroxy-1,2,3,4,7,8-hexahydroazulene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,8aS)-5-ethenyl-8a-hydroxy-1,2,3,4,7,8-hexahydroazulene-3a-carboxylate
PubChem CID135039887
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl (3aS,8aS)-5-ethenyl-8a-hydroxy-1,2,3,4,7,8-hexahydroazulene-3a-carboxylate
SMILESC=CC1=CCC[C@@]2(O)CCC[C@]2(C(=O)OC)C1
InChIInChI=1S/C14H20O3/c1-3-11-6-4-8-14(16)9-5-7-13(14,10-11)12(15)17-2/h3,6,16H,1,4-5,7-10H2,2H3/t13-,14-/m1/s1
InChIKeyZYTJYWMLEPRJIL-ZIAGYGMSSA-N
XLogP2.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (3aS,8aS)-5-ethenyl-8a-hydroxy-1,2,3,4,7,8-hexahydroazulene-3a-carboxylate with MolForge

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Related Compounds

methyl 1-(1-hydroxycyclopentyl)cyclohexane-1-carboxylate
CID 10059596
dimethyl 3-(2-deuterioethenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 23630776
methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate
CID 71567742
methyl 5-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53261133
methyl 1-prop-2-enoxycyclohexane-1-carboxylate
CID 130466447
dimethyl 3-ethenyl-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10561083
ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
CID 10932723
dimethyl (4Z)-3-methylidene-4-prop-2-enylidenecyclopentane-1,1-dicarboxylate
CID 101269003
5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid
CID 23423440
methyl 7-methylidene-3,4,5,6-tetrahydro-2H-indene-3a-carboxylate
CID 13479340
methyl 1-prop-2-enylcyclohexane-1-carboxylate
CID 10932067
methyl (2R)-2-[[(1S)-1-amino-3-ethenylcyclopent-3-ene-1-carbonyl]amino]-3-methylbutanoate
CID 10989203

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,8aS)-5-ethenyl-8a-hydroxy-1,2,3,4,7,8-hexahydroazulene-3a-carboxylate?
The IUPAC name of methyl (3aS,8aS)-5-ethenyl-8a-hydroxy-1,2,3,4,7,8-hexahydroazulene-3a-carboxylate (CID 135039887) is methyl (3aS,8aS)-5-ethenyl-8a-hydroxy-1,2,3,4,7,8-hexahydroazulene-3a-carboxylate.
What is the SMILES notation for methyl (3aS,8aS)-5-ethenyl-8a-hydroxy-1,2,3,4,7,8-hexahydroazulene-3a-carboxylate?
The canonical SMILES for methyl (3aS,8aS)-5-ethenyl-8a-hydroxy-1,2,3,4,7,8-hexahydroazulene-3a-carboxylate is C=CC1=CCC[C@@]2(O)CCC[C@]2(C(=O)OC)C1.
What is the InChIKey of methyl (3aS,8aS)-5-ethenyl-8a-hydroxy-1,2,3,4,7,8-hexahydroazulene-3a-carboxylate?
The InChIKey is ZYTJYWMLEPRJIL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-11-6-4-8-14(16)9-5-7-13(14,10-11)12(15)17-2/h3,6,16H,1,4-5,7-10H2,2H3/t13-,14-/m1/s1.
What are the key properties of methyl (3aS,8aS)-5-ethenyl-8a-hydroxy-1,2,3,4,7,8-hexahydroazulene-3a-carboxylate?
methyl (3aS,8aS)-5-ethenyl-8a-hydroxy-1,2,3,4,7,8-hexahydroazulene-3a-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,8aS)-5-ethenyl-8a-hydroxy-1,2,3,4,7,8-hexahydroazulene-3a-carboxylate is sourced from PubChem (CID 135039887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).