tripropan-2-yl (2S,3S)-2-phenyl-2,3-dihydroindene-1,1,3-tricarboxylate

C27H32O6 — CID 86287550

IUPACtripropan-2-yl (2S,3S)-2-phenyl-2,3-dihydroindene-1,1,3-tricarboxylate
SMILESCC(C)OC(=O)[C@@H]1c2ccccc2C(C(=O)OC(C)C)(C(=O)OC(C)C)[C@@H]1c1ccccc1
InChIInChI=1S/C27H32O6/c1-16(2)31-24(28)22-20-14-10-11-15-21(20)27(25(29)32-17(3)4,26(30)33-18(5)6)23(22)19-12-8-7-9-13-19/h7-18,22-23H,1-6H3/t22-,23-/m1/s1
InChIKeyULPXAJQQEXKSKR-DHIUTWEWSA-N
MW452.55 g/mol
LogP4.66
Rot. Bonds7

About tripropan-2-yl (2S,3S)-2-phenyl-2,3-dihydroindene-1,1,3-tricarboxylate

tripropan-2-yl (2S,3S)-2-phenyl-2,3-dihydroindene-1,1,3-tricarboxylate (PubChem CID 86287550) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is tripropan-2-yl (2S,3S)-2-phenyl-2,3-dihydroindene-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametripropan-2-yl (2S,3S)-2-phenyl-2,3-dihydroindene-1,1,3-tricarboxylate
PubChem CID86287550
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Nametripropan-2-yl (2S,3S)-2-phenyl-2,3-dihydroindene-1,1,3-tricarboxylate
SMILESCC(C)OC(=O)[C@@H]1c2ccccc2C(C(=O)OC(C)C)(C(=O)OC(C)C)[C@@H]1c1ccccc1
InChIInChI=1S/C27H32O6/c1-16(2)31-24(28)22-20-14-10-11-15-21(20)27(25(29)32-17(3)4,26(30)33-18(5)6)23(22)19-12-8-7-9-13-19/h7-18,22-23H,1-6H3/t22-,23-/m1/s1
InChIKeyULPXAJQQEXKSKR-DHIUTWEWSA-N
XLogP4.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.66
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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Related Compounds

9,9-Fluorenedipropionic acid, diethyl ester
CID 33767
1,4,7,10,13,16-Hexaoxacyclooctadec-2-ylmethyl 9-methylfluorene-9-carboxylate
CID 134140436
Ethyl 9H-fluorene-9-carboxylate
CID 596964
Diethyl 2-(9H-fluoren-9-yl)malonate
CID 256087
Ethyl 2-oxo-1-indanecarboxylate
CID 568965
Ethyl 2-benzyl-1-oxo-2-indanecarboxylate
CID 382677
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 (2S,3S)-2-phenyl-2,3-dihydroindene-1,1,3-tricarboxylate?
The IUPAC name of tripropan-2-yl (2S,3S)-2-phenyl-2,3-dihydroindene-1,1,3-tricarboxylate (CID 86287550) is tripropan-2-yl (2S,3S)-2-phenyl-2,3-dihydroindene-1,1,3-tricarboxylate.
What is the SMILES notation for tripropan-2-yl (2S,3S)-2-phenyl-2,3-dihydroindene-1,1,3-tricarboxylate?
The canonical SMILES for tripropan-2-yl (2S,3S)-2-phenyl-2,3-dihydroindene-1,1,3-tricarboxylate is CC(C)OC(=O)[C@@H]1c2ccccc2C(C(=O)OC(C)C)(C(=O)OC(C)C)[C@@H]1c1ccccc1.
What is the InChIKey of tripropan-2-yl (2S,3S)-2-phenyl-2,3-dihydroindene-1,1,3-tricarboxylate?
The InChIKey is ULPXAJQQEXKSKR-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H32O6/c1-16(2)31-24(28)22-20-14-10-11-15-21(20)27(25(29)32-17(3)4,26(30)33-18(5)6)23(22)19-12-8-7-9-13-19/h7-18,22-23H,1-6H3/t22-,23-/m1/s1.
What are the key properties of tripropan-2-yl (2S,3S)-2-phenyl-2,3-dihydroindene-1,1,3-tricarboxylate?
tripropan-2-yl (2S,3S)-2-phenyl-2,3-dihydroindene-1,1,3-tricarboxylate has a molecular weight of 452.55 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tripropan-2-yl (2S,3S)-2-phenyl-2,3-dihydroindene-1,1,3-tricarboxylate is sourced from PubChem (CID 86287550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).