methyl (3aS,7S,7aS)-7-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate

C13H20O3 — CID 11345117

IUPACmethyl (3aS,7S,7aS)-7-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
SMILESC=C[C@@H]1CCC[C@]2(C(=O)OC)CCC[C@]12O
InChIInChI=1S/C13H20O3/c1-3-10-6-4-7-12(11(14)16-2)8-5-9-13(10,12)15/h3,10,15H,1,4-9H2,2H3/t10-,12-,13+/m1/s1
InChIKeyYCLVFVPMJZBNGO-RTXFEEFZSA-N
MW224.30 g/mol
LogP2.05
Rot. Bonds2

About methyl (3aS,7S,7aS)-7-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate

methyl (3aS,7S,7aS)-7-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate (PubChem CID 11345117) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (3aS,7S,7aS)-7-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7S,7aS)-7-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
PubChem CID11345117
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (3aS,7S,7aS)-7-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
SMILESC=C[C@@H]1CCC[C@]2(C(=O)OC)CCC[C@]12O
InChIInChI=1S/C13H20O3/c1-3-10-6-4-7-12(11(14)16-2)8-5-9-13(10,12)15/h3,10,15H,1,4-9H2,2H3/t10-,12-,13+/m1/s1
InChIKeyYCLVFVPMJZBNGO-RTXFEEFZSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-ethenyl-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylate
CID 13717348
tert-butyl 2-[(1R,2S,6R)-2-ethenyl-1-hydroxy-2,6-dimethylcyclohexyl]acetate
CID 132043097
ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate
CID 13285078
Ethyl [(1s,2s,4r)-2-hydroxy-7,7-dimethyl-1-vinylbicyclo[2.2.1]hept-2-yl]acetate
CID 15479313
(1s,2s,4r)-2-Carboxymethyl-2-hydroxy-7,7-dimethyl-1-vinylbicyclo[2.2.1]heptane
CID 15479314
methyl (1S,2R,3S)-1-(but-3-en-1-yl)-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
CID 129011737
methyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(penta-3,4-dien-1-yl)-3-vinylcyclopentane-1-carboxylate
CID 129011744
methyl 5-ethenyl-7a-hydroxy-2,3,4,7-tetrahydro-1H-indene-3a-carboxylate
CID 135040060
ethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
CID 135057177
ethyl (3aR,5aR,9aS)-4,5,6,7,8,9-hexahydro-3aH-indeno[7a,1-b]furan-5a-carboxylate
CID 162418840
methyl (3aR,6aS,9aS)-4,5,6,7,8,9-hexahydro-3aH-cyclopenta[h][1]benzofuran-6a-carboxylate
CID 162418950
3-Ethyl-2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylic acid
CID 70450222

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7S,7aS)-7-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
The IUPAC name of methyl (3aS,7S,7aS)-7-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate (CID 11345117) is methyl (3aS,7S,7aS)-7-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate.
What is the SMILES notation for methyl (3aS,7S,7aS)-7-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
The canonical SMILES for methyl (3aS,7S,7aS)-7-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate is C=C[C@@H]1CCC[C@]2(C(=O)OC)CCC[C@]12O.
What is the InChIKey of methyl (3aS,7S,7aS)-7-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
The InChIKey is YCLVFVPMJZBNGO-RTXFEEFZSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-10-6-4-7-12(11(14)16-2)8-5-9-13(10,12)15/h3,10,15H,1,4-9H2,2H3/t10-,12-,13+/m1/s1.
What are the key properties of methyl (3aS,7S,7aS)-7-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
methyl (3aS,7S,7aS)-7-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7S,7aS)-7-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 11345117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).