cis-dibenzyl (3S,4S)-3-(hydroxymethyl)-4-methylcyclopentane-1,1-dicarboxylate

C23H26O5 — CID 10894241

IUPACcis-dibenzyl (3S,4S)-3-(hydroxymethyl)-4-methylcyclopentane-1,1-dicarboxylate
SMILESC[C@H]1CC(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C[C@@H]1CO
InChIInChI=1S/C23H26O5/c1-17-12-23(13-20(17)14-24,21(25)27-15-18-8-4-2-5-9-18)22(26)28-16-19-10-6-3-7-11-19/h2-11,17,20,24H,12-16H2,1H3/t17-,20+/m0/s1
InChIKeyHIPSGESKEWGCPR-FXAWDEMLSA-N
MW382.46 g/mol
LogP3.50
Rot. Bonds7

About cis-dibenzyl (3S,4S)-3-(hydroxymethyl)-4-methylcyclopentane-1,1-dicarboxylate

cis-dibenzyl (3S,4S)-3-(hydroxymethyl)-4-methylcyclopentane-1,1-dicarboxylate (PubChem CID 10894241) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is cis-dibenzyl (3S,4S)-3-(hydroxymethyl)-4-methylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dibenzyl (3S,4S)-3-(hydroxymethyl)-4-methylcyclopentane-1,1-dicarboxylate
PubChem CID10894241
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Namecis-dibenzyl (3S,4S)-3-(hydroxymethyl)-4-methylcyclopentane-1,1-dicarboxylate
SMILESC[C@H]1CC(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C[C@@H]1CO
InChIInChI=1S/C23H26O5/c1-17-12-23(13-20(17)14-24,21(25)27-15-18-8-4-2-5-9-18)22(26)28-16-19-10-6-3-7-11-19/h2-11,17,20,24H,12-16H2,1H3/t17-,20+/m0/s1
InChIKeyHIPSGESKEWGCPR-FXAWDEMLSA-N
XLogP3.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 cis-dibenzyl (3S,4S)-3-(hydroxymethyl)-4-methylcyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-dibenzyl (3S,4S)-3-(hydroxymethyl)-4-methylcyclopentane-1,1-dicarboxylate (CID 10894241) is cis-dibenzyl (3S,4S)-3-(hydroxymethyl)-4-methylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-dibenzyl (3S,4S)-3-(hydroxymethyl)-4-methylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-dibenzyl (3S,4S)-3-(hydroxymethyl)-4-methylcyclopentane-1,1-dicarboxylate is C[C@H]1CC(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C[C@@H]1CO.
What is the InChIKey of cis-dibenzyl (3S,4S)-3-(hydroxymethyl)-4-methylcyclopentane-1,1-dicarboxylate?
The InChIKey is HIPSGESKEWGCPR-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H26O5/c1-17-12-23(13-20(17)14-24,21(25)27-15-18-8-4-2-5-9-18)22(26)28-16-19-10-6-3-7-11-19/h2-11,17,20,24H,12-16H2,1H3/t17-,20+/m0/s1.
What are the key properties of cis-dibenzyl (3S,4S)-3-(hydroxymethyl)-4-methylcyclopentane-1,1-dicarboxylate?
cis-dibenzyl (3S,4S)-3-(hydroxymethyl)-4-methylcyclopentane-1,1-dicarboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dibenzyl (3S,4S)-3-(hydroxymethyl)-4-methylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10894241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).