dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-3-phenyl-4-(2-phenylethynyl)cyclopentane-1,2-dicarboxylate

C27H30O5 — CID 53235986

IUPACdipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-3-phenyl-4-(2-phenylethynyl)cyclopentane-1,2-dicarboxylate
SMILESCC(C)OC(=O)[C@H]1[C@H](c2ccccc2)[C@H](C#Cc2ccccc2)C[C@]1(O)C(=O)OC(C)C
InChIInChI=1S/C27H30O5/c1-18(2)31-25(28)24-23(21-13-9-6-10-14-21)22(16-15-20-11-7-5-8-12-20)17-27(24,30)26(29)32-19(3)4/h5-14,18-19,22-24,30H,17H2,1-4H3/t22-,23-,24-,27-/m1/s1
InChIKeyTXQSIDIWZGBMRA-ANNHOSHMSA-N
MW434.53 g/mol
LogP4.09
Rot. Bonds5

About dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-3-phenyl-4-(2-phenylethynyl)cyclopentane-1,2-dicarboxylate

dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-3-phenyl-4-(2-phenylethynyl)cyclopentane-1,2-dicarboxylate (PubChem CID 53235986) has the molecular formula C27H30O5 and a molecular weight of 434.53 g/mol. Its IUPAC name is dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-3-phenyl-4-(2-phenylethynyl)cyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-3-phenyl-4-(2-phenylethynyl)cyclopentane-1,2-dicarboxylate
PubChem CID53235986
Molecular FormulaC27H30O5
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Namedipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-3-phenyl-4-(2-phenylethynyl)cyclopentane-1,2-dicarboxylate
SMILESCC(C)OC(=O)[C@H]1[C@H](c2ccccc2)[C@H](C#Cc2ccccc2)C[C@]1(O)C(=O)OC(C)C
InChIInChI=1S/C27H30O5/c1-18(2)31-25(28)24-23(21-13-9-6-10-14-21)22(16-15-20-11-7-5-8-12-20)17-27(24,30)26(29)32-19(3)4/h5-14,18-19,22-24,30H,17H2,1-4H3/t22-,23-,24-,27-/m1/s1
InChIKeyTXQSIDIWZGBMRA-ANNHOSHMSA-N
XLogP4.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-3-phenyl-4-(2-phenylethynyl)cyclopentane-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 1119677
propan-2-yl (1R,2R,4R)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 10517472
cis-propan-2-yl (1S,2S)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 102250134
cis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate
CID 6923547
dipropan-2-yl (6E)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate
CID 16766012
trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate
CID 101223761
trans-propan-2-yl (1R,5S)-1-hydroxy-3-methylidene-5-phenylcyclohexane-1-carboxylate
CID 10849938
dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate
CID 11222265
propan-2-yl (1S,5R)-1-hydroxy-4-oxo-2,5-diphenylcyclohex-2-ene-1-carboxylate
CID 164670608
dipropan-2-yl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141186903
dipropan-2-yl (1S,2R,3S,4S)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1417034
propan-2-yl (2S,4S)-2-phenyl-1,3-thiazolidin-3-ium-4-carboxylate
CID 7412520

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-3-phenyl-4-(2-phenylethynyl)cyclopentane-1,2-dicarboxylate?
The IUPAC name of dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-3-phenyl-4-(2-phenylethynyl)cyclopentane-1,2-dicarboxylate (CID 53235986) is dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-3-phenyl-4-(2-phenylethynyl)cyclopentane-1,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-3-phenyl-4-(2-phenylethynyl)cyclopentane-1,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-3-phenyl-4-(2-phenylethynyl)cyclopentane-1,2-dicarboxylate is CC(C)OC(=O)[C@H]1[C@H](c2ccccc2)[C@H](C#Cc2ccccc2)C[C@]1(O)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-3-phenyl-4-(2-phenylethynyl)cyclopentane-1,2-dicarboxylate?
The InChIKey is TXQSIDIWZGBMRA-ANNHOSHMSA-N. The full InChI is InChI=1S/C27H30O5/c1-18(2)31-25(28)24-23(21-13-9-6-10-14-21)22(16-15-20-11-7-5-8-12-20)17-27(24,30)26(29)32-19(3)4/h5-14,18-19,22-24,30H,17H2,1-4H3/t22-,23-,24-,27-/m1/s1.
What are the key properties of dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-3-phenyl-4-(2-phenylethynyl)cyclopentane-1,2-dicarboxylate?
dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-3-phenyl-4-(2-phenylethynyl)cyclopentane-1,2-dicarboxylate has a molecular weight of 434.53 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-3-phenyl-4-(2-phenylethynyl)cyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 53235986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).