methyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate

C17H16O3 — CID 138975739

IUPACmethyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)C1CC=C[C@H]2c1ccccc1
InChIInChI=1S/C17H16O3/c1-20-16(19)17-11-10-15(18)14(17)9-5-8-13(17)12-6-3-2-4-7-12/h2-8,10-11,13-14H,9H2,1H3/t13-,14?,17-/m0/s1
InChIKeyVYNYBVNYHQRDIQ-PYCCJBKGSA-N
MW268.31 g/mol
LogP2.64
Rot. Bonds2

About methyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate

methyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate (PubChem CID 138975739) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate
PubChem CID138975739
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Namemethyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)C1CC=C[C@H]2c1ccccc1
InChIInChI=1S/C17H16O3/c1-20-16(19)17-11-10-15(18)14(17)9-5-8-13(17)12-6-3-2-4-7-12/h2-8,10-11,13-14H,9H2,1H3/t13-,14?,17-/m0/s1
InChIKeyVYNYBVNYHQRDIQ-PYCCJBKGSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
CID 11557612
trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate
CID 10471938
dimethyl (6S,7aR)-7,7-dimethyl-6-phenyl-6,7a-dihydro-1H-indene-2,2-dicarboxylate
CID 101455584
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate
CID 11207214
trans-methyl (1R,2S)-2-phenyl-1-thiophen-3-ylcyclopropane-1-carboxylate
CID 11097247
dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate
CID 71745981
methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
CID 137392124
methyl (13S,14S)-3-methoxy-17-oxo-7,8,12,13-tetrahydro-6H-cyclopenta[a]phenanthrene-14-carboxylate
CID 134977395
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
methyl (6aS,7R,10aS)-7-hydroxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate
CID 101229135

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate?
The IUPAC name of methyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate (CID 138975739) is methyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate.
What is the SMILES notation for methyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate?
The canonical SMILES for methyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate is COC(=O)[C@]12C=CC(=O)C1CC=C[C@H]2c1ccccc1.
What is the InChIKey of methyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate?
The InChIKey is VYNYBVNYHQRDIQ-PYCCJBKGSA-N. The full InChI is InChI=1S/C17H16O3/c1-20-16(19)17-11-10-15(18)14(17)9-5-8-13(17)12-6-3-2-4-7-12/h2-8,10-11,13-14H,9H2,1H3/t13-,14?,17-/m0/s1.
What are the key properties of methyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate?
methyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate is sourced from PubChem (CID 138975739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).