ethyl (1R,2S)-3a-hydroxy-7a-methyl-3-oxo-1-phenyl-1,2,4,5,6,7-hexahydroindene-2-carboxylate

C19H24O4 — CID 177493718

IUPACethyl (1R,2S)-3a-hydroxy-7a-methyl-3-oxo-1-phenyl-1,2,4,5,6,7-hexahydroindene-2-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C2(O)CCCCC2(C)[C@H]1c1ccccc1
InChIInChI=1S/C19H24O4/c1-3-23-17(21)14-15(13-9-5-4-6-10-13)18(2)11-7-8-12-19(18,22)16(14)20/h4-6,9-10,14-15,22H,3,7-8,11-12H2,1-2H3/t14-,15-,18?,19?/m0/s1
InChIKeyAZLWRAVBXXAHHU-GKVPXEHWSA-N
MW316.40 g/mol
LogP2.84
Rot. Bonds3

About ethyl (1R,2S)-3a-hydroxy-7a-methyl-3-oxo-1-phenyl-1,2,4,5,6,7-hexahydroindene-2-carboxylate

ethyl (1R,2S)-3a-hydroxy-7a-methyl-3-oxo-1-phenyl-1,2,4,5,6,7-hexahydroindene-2-carboxylate (PubChem CID 177493718) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl (1R,2S)-3a-hydroxy-7a-methyl-3-oxo-1-phenyl-1,2,4,5,6,7-hexahydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S)-3a-hydroxy-7a-methyl-3-oxo-1-phenyl-1,2,4,5,6,7-hexahydroindene-2-carboxylate
PubChem CID177493718
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Nameethyl (1R,2S)-3a-hydroxy-7a-methyl-3-oxo-1-phenyl-1,2,4,5,6,7-hexahydroindene-2-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C2(O)CCCCC2(C)[C@H]1c1ccccc1
InChIInChI=1S/C19H24O4/c1-3-23-17(21)14-15(13-9-5-4-6-10-13)18(2)11-7-8-12-19(18,22)16(14)20/h4-6,9-10,14-15,22H,3,7-8,11-12H2,1-2H3/t14-,15-,18?,19?/m0/s1
InChIKeyAZLWRAVBXXAHHU-GKVPXEHWSA-N
XLogP2.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S)-3a-hydroxy-7a-methyl-3-oxo-1-phenyl-1,2,4,5,6,7-hexahydroindene-2-carboxylate?
The IUPAC name of ethyl (1R,2S)-3a-hydroxy-7a-methyl-3-oxo-1-phenyl-1,2,4,5,6,7-hexahydroindene-2-carboxylate (CID 177493718) is ethyl (1R,2S)-3a-hydroxy-7a-methyl-3-oxo-1-phenyl-1,2,4,5,6,7-hexahydroindene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S)-3a-hydroxy-7a-methyl-3-oxo-1-phenyl-1,2,4,5,6,7-hexahydroindene-2-carboxylate?
The canonical SMILES for ethyl (1R,2S)-3a-hydroxy-7a-methyl-3-oxo-1-phenyl-1,2,4,5,6,7-hexahydroindene-2-carboxylate is CCOC(=O)[C@@H]1C(=O)C2(O)CCCCC2(C)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (1R,2S)-3a-hydroxy-7a-methyl-3-oxo-1-phenyl-1,2,4,5,6,7-hexahydroindene-2-carboxylate?
The InChIKey is AZLWRAVBXXAHHU-GKVPXEHWSA-N. The full InChI is InChI=1S/C19H24O4/c1-3-23-17(21)14-15(13-9-5-4-6-10-13)18(2)11-7-8-12-19(18,22)16(14)20/h4-6,9-10,14-15,22H,3,7-8,11-12H2,1-2H3/t14-,15-,18?,19?/m0/s1.
What are the key properties of ethyl (1R,2S)-3a-hydroxy-7a-methyl-3-oxo-1-phenyl-1,2,4,5,6,7-hexahydroindene-2-carboxylate?
ethyl (1R,2S)-3a-hydroxy-7a-methyl-3-oxo-1-phenyl-1,2,4,5,6,7-hexahydroindene-2-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S)-3a-hydroxy-7a-methyl-3-oxo-1-phenyl-1,2,4,5,6,7-hexahydroindene-2-carboxylate is sourced from PubChem (CID 177493718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).