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

C14H22O3 — CID 135057177

IUPACethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
SMILESC=CC1CC[C@]2(C(=O)OCC)CCCC[C@]12O
InChIInChI=1S/C14H22O3/c1-3-11-7-10-13(12(15)17-4-2)8-5-6-9-14(11,13)16/h3,11,16H,1,4-10H2,2H3/t11?,13-,14-/m0/s1
InChIKeyYIDBMUSXFFZWJI-VNXPTHQBSA-N
MW238.33 g/mol
LogP2.44
Rot. Bonds3

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

ethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate (PubChem CID 135057177) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
PubChem CID135057177
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
SMILESC=CC1CC[C@]2(C(=O)OCC)CCCC[C@]12O
InChIInChI=1S/C14H22O3/c1-3-11-7-10-13(12(15)17-4-2)8-5-6-9-14(11,13)16/h3,11,16H,1,4-10H2,2H3/t11?,13-,14-/m0/s1
InChIKeyYIDBMUSXFFZWJI-VNXPTHQBSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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'}

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Related Compounds

Ethyl 3-ethenyl-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylate
CID 13717348
ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate
CID 13285078
ethyl (1S,3aR,7aS)-7a-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
CID 13676933
Ethyl [(1s,2s,4r)-2-hydroxy-7,7-dimethyl-1-vinylbicyclo[2.2.1]hept-2-yl]acetate
CID 15479313
(3aS,5aR,6R,8aS,8bS)-5a-ethenyl-8a-hydroxy-6,8b-dimethyl-1,3a,5,6,7,8-hexahydrocyclopenta[e][2]benzofuran-3,4-dione
CID 101909759
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
isopropyl (1S,2R,3S)-1-(but-3-en-1-yl)-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
CID 129011745
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
Ethyl 2-hydroxy-2-pentyl-1-prop-2-enylcyclohexane-1-carboxylate
CID 70450065
6-Ethoxy-6-methylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
CID 153712837

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
The IUPAC name of ethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate (CID 135057177) is ethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate.
What is the SMILES notation for ethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
The canonical SMILES for ethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate is C=CC1CC[C@]2(C(=O)OCC)CCCC[C@]12O.
What is the InChIKey of ethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
The InChIKey is YIDBMUSXFFZWJI-VNXPTHQBSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-11-7-10-13(12(15)17-4-2)8-5-6-9-14(11,13)16/h3,11,16H,1,4-10H2,2H3/t11?,13-,14-/m0/s1.
What are the key properties of ethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate?
ethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 135057177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).