ethyl 2-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate

C12H18O3 — CID 535255

IUPACethyl 2-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate
SMILESCCOC(=O)C1C(O)CC2CC=CCC21
InChIInChI=1S/C12H18O3/c1-2-15-12(14)11-9-6-4-3-5-8(9)7-10(11)13/h3-4,8-11,13H,2,5-7H2,1H3
InChIKeyMEVODJNRSLUXCQ-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.51
Rot. Bonds2

About ethyl 2-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate

ethyl 2-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate (PubChem CID 535255) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 2-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate
PubChem CID535255
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 2-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate
SMILESCCOC(=O)C1C(O)CC2CC=CCC21
InChIInChI=1S/C12H18O3/c1-2-15-12(14)11-9-6-4-3-5-8(9)7-10(11)13/h3-4,8-11,13H,2,5-7H2,1H3
InChIKeyMEVODJNRSLUXCQ-UHFFFAOYSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.51
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 2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate
CID 575149
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
ethyl (1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
CID 14061416
ethyl (1'R,2'S,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
CID 14061415
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
ethyl (1R,2S,3S,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102174206
ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate
CID 77425654
ethyl 2-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 76818496
ethyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate
CID 10753307
ethyl (1R,3aR,7aS)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate
CID 10824697

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate?
The IUPAC name of ethyl 2-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate (CID 535255) is ethyl 2-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate is CCOC(=O)C1C(O)CC2CC=CCC21.
What is the InChIKey of ethyl 2-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate?
The InChIKey is MEVODJNRSLUXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-15-12(14)11-9-6-4-3-5-8(9)7-10(11)13/h3-4,8-11,13H,2,5-7H2,1H3.
What are the key properties of ethyl 2-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate?
ethyl 2-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate is sourced from PubChem (CID 535255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).