tripropan-2-yl (2R,3S)-3-benzyl-2-phenyl-2H-indene-1,1,3-tricarboxylate

C34H38O6 — CID 86287547

IUPACtripropan-2-yl (2R,3S)-3-benzyl-2-phenyl-2H-indene-1,1,3-tricarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)c2ccccc2[C@@](Cc2ccccc2)(C(=O)OC(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C34H38O6/c1-22(2)38-30(35)33(21-25-15-9-7-10-16-25)27-19-13-14-20-28(27)34(31(36)39-23(3)4,32(37)40-24(5)6)29(33)26-17-11-8-12-18-26/h7-20,22-24,29H,21H2,1-6H3/t29-,33-/m1/s1
InChIKeyMGABVTKRUUWQKM-CYTLCNBWSA-N
MW542.67 g/mol
LogP6.06
Rot. Bonds9

About tripropan-2-yl (2R,3S)-3-benzyl-2-phenyl-2H-indene-1,1,3-tricarboxylate

tripropan-2-yl (2R,3S)-3-benzyl-2-phenyl-2H-indene-1,1,3-tricarboxylate (PubChem CID 86287547) has the molecular formula C34H38O6 and a molecular weight of 542.67 g/mol. Its IUPAC name is tripropan-2-yl (2R,3S)-3-benzyl-2-phenyl-2H-indene-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametripropan-2-yl (2R,3S)-3-benzyl-2-phenyl-2H-indene-1,1,3-tricarboxylate
PubChem CID86287547
Molecular FormulaC34H38O6
Molecular Weight542.67 g/mol
Exact Mass542.27
IUPAC Nametripropan-2-yl (2R,3S)-3-benzyl-2-phenyl-2H-indene-1,1,3-tricarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)c2ccccc2[C@@](Cc2ccccc2)(C(=O)OC(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C34H38O6/c1-22(2)38-30(35)33(21-25-15-9-7-10-16-25)27-19-13-14-20-28(27)34(31(36)39-23(3)4,32(37)40-24(5)6)29(33)26-17-11-8-12-18-26/h7-20,22-24,29H,21H2,1-6H3/t29-,33-/m1/s1
InChIKeyMGABVTKRUUWQKM-CYTLCNBWSA-N
XLogP6.06
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

trans-(2S,4S)-3-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid
CID 130428465
Cholesteryl phenylacetate
CID 118127
1,4,7,10,13,16-Hexaoxacyclooctadec-2-ylmethyl 9-methylfluorene-9-carboxylate
CID 134140436
Diethyl 2-(9H-fluoren-9-yl)malonate
CID 256087
trans-(2R,4R)-3-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid
CID 130428410
cis-(2S,4R)-3-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid
CID 167007141
9H-Fluorene-9-carboxylic acid, hexadecyl ester
CID 91724187
9H-Fluorene-9-carboxylic acid, octadecyl ester
CID 91724194
(2R,3S)-Triisopropyl 2-(3-fluorophenyl)-6-methyl-3-(3-methylbut-2-en-1-yl)-2,3-dihydro-1H-indene-1,1,3-tricarboxylate
CID 86287548
(2R,3S)-3-tert-Butyl 1,1-diisopropyl 2-phenyl-3-(4-(trifluoromethyl)benzyl)-2,3-dihydro-1H-indene-1,1,3-tricarboxylate
CID 109130352
(2R,3S)-3-tert-Butyl 1,1-diisopropyl 7-fluoro-2-(3-fluorophenyl)-3-(prop-2-yn-1-yl)-2,3-dihydro-1H-indene-1,1,3-tricarboxylate
CID 109130355
(1R,2S,3S)-3-tert-Butyl 1-isopropyl 1-allyl-2-phenyl-3-(4-(trifluoromethyl)benzyl)-2,3-dihydro-1H-indene-1,3-dicarboxylate
CID 109130360

Frequently Asked Questions

What is the IUPAC name of tripropan-2-yl (2R,3S)-3-benzyl-2-phenyl-2H-indene-1,1,3-tricarboxylate?
The IUPAC name of tripropan-2-yl (2R,3S)-3-benzyl-2-phenyl-2H-indene-1,1,3-tricarboxylate (CID 86287547) is tripropan-2-yl (2R,3S)-3-benzyl-2-phenyl-2H-indene-1,1,3-tricarboxylate.
What is the SMILES notation for tripropan-2-yl (2R,3S)-3-benzyl-2-phenyl-2H-indene-1,1,3-tricarboxylate?
The canonical SMILES for tripropan-2-yl (2R,3S)-3-benzyl-2-phenyl-2H-indene-1,1,3-tricarboxylate is CC(C)OC(=O)C1(C(=O)OC(C)C)c2ccccc2[C@@](Cc2ccccc2)(C(=O)OC(C)C)[C@H]1c1ccccc1.
What is the InChIKey of tripropan-2-yl (2R,3S)-3-benzyl-2-phenyl-2H-indene-1,1,3-tricarboxylate?
The InChIKey is MGABVTKRUUWQKM-CYTLCNBWSA-N. The full InChI is InChI=1S/C34H38O6/c1-22(2)38-30(35)33(21-25-15-9-7-10-16-25)27-19-13-14-20-28(27)34(31(36)39-23(3)4,32(37)40-24(5)6)29(33)26-17-11-8-12-18-26/h7-20,22-24,29H,21H2,1-6H3/t29-,33-/m1/s1.
What are the key properties of tripropan-2-yl (2R,3S)-3-benzyl-2-phenyl-2H-indene-1,1,3-tricarboxylate?
tripropan-2-yl (2R,3S)-3-benzyl-2-phenyl-2H-indene-1,1,3-tricarboxylate has a molecular weight of 542.67 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tripropan-2-yl (2R,3S)-3-benzyl-2-phenyl-2H-indene-1,1,3-tricarboxylate is sourced from PubChem (CID 86287547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).