methyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate

C12H12O3 — CID 102419080

IUPACmethyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate
SMILESC=C1c2ccccc2[C@@H](O)[C@H]1C(=O)OC
InChIInChI=1S/C12H12O3/c1-7-8-5-3-4-6-9(8)11(13)10(7)12(14)15-2/h3-6,10-11,13H,1H2,2H3/t10-,11+/m0/s1
InChIKeyFIYAQKPLHCCUGN-WDEREUQCSA-N
MW204.22 g/mol
LogP1.54
Rot. Bonds1

About methyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate

methyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate (PubChem CID 102419080) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate
PubChem CID102419080
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate
SMILESC=C1c2ccccc2[C@@H](O)[C@H]1C(=O)OC
InChIInChI=1S/C12H12O3/c1-7-8-5-3-4-6-9(8)11(13)10(7)12(14)15-2/h3-6,10-11,13H,1H2,2H3/t10-,11+/m0/s1
InChIKeyFIYAQKPLHCCUGN-WDEREUQCSA-N
XLogP1.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate
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dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 10665399
methyl (2S,3S)-1-acetyl-2-phenyl-2,3-dihydroindole-3-carboxylate
CID 11652283
dimethyl (4R,5R)-3-(2-bromo-3-pyridinyl)-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate
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methyl (9R)-2-chloro-9H-fluorene-9-carboxylate
CID 76968611
methyl (1R,2R)-2-phenyl-2,3-dihydro-1H-indene-1-carboxylate
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methyl (2R,3S)-1-acetyl-3-hydroxy-2,3-dihydroindole-2-carboxylate
CID 95562403

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate?
The IUPAC name of methyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate (CID 102419080) is methyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for methyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate is C=C1c2ccccc2[C@@H](O)[C@H]1C(=O)OC.
What is the InChIKey of methyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate?
The InChIKey is FIYAQKPLHCCUGN-WDEREUQCSA-N. The full InChI is InChI=1S/C12H12O3/c1-7-8-5-3-4-6-9(8)11(13)10(7)12(14)15-2/h3-6,10-11,13H,1H2,2H3/t10-,11+/m0/s1.
What are the key properties of methyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate?
methyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate has a molecular weight of 204.22 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 102419080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).