[(1R,2S,3R,5R)-2-benzoyloxy-5-(hydroxymethyl)-3-methoxycarbonylcyclopentyl] benzoate

C22H22O7 — CID 10046407

IUPAC[(1R,2S,3R,5R)-2-benzoyloxy-5-(hydroxymethyl)-3-methoxycarbonylcyclopentyl] benzoate
SMILESCOC(=O)[C@@H]1C[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H22O7/c1-27-22(26)17-12-16(13-23)18(28-20(24)14-8-4-2-5-9-14)19(17)29-21(25)15-10-6-3-7-11-15/h2-11,16-19,23H,12-13H2,1H3/t16-,17-,18-,19+/m1/s1
InChIKeyIJASXNGVXZNZFX-MKXGPGLRSA-N
MW398.41 g/mol
LogP2.24
Rot. Bonds6

About [(1R,2S,3R,5R)-2-benzoyloxy-5-(hydroxymethyl)-3-methoxycarbonylcyclopentyl] benzoate

[(1R,2S,3R,5R)-2-benzoyloxy-5-(hydroxymethyl)-3-methoxycarbonylcyclopentyl] benzoate (PubChem CID 10046407) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is [(1R,2S,3R,5R)-2-benzoyloxy-5-(hydroxymethyl)-3-methoxycarbonylcyclopentyl] benzoate.

Molecular Properties

Compound Name[(1R,2S,3R,5R)-2-benzoyloxy-5-(hydroxymethyl)-3-methoxycarbonylcyclopentyl] benzoate
PubChem CID10046407
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name[(1R,2S,3R,5R)-2-benzoyloxy-5-(hydroxymethyl)-3-methoxycarbonylcyclopentyl] benzoate
SMILESCOC(=O)[C@@H]1C[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H22O7/c1-27-22(26)17-12-16(13-23)18(28-20(24)14-8-4-2-5-9-14)19(17)29-21(25)15-10-6-3-7-11-15/h2-11,16-19,23H,12-13H2,1H3/t16-,17-,18-,19+/m1/s1
InChIKeyIJASXNGVXZNZFX-MKXGPGLRSA-N
XLogP2.24
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
(3-methoxycarbonylcyclopentyl) benzoate
CID 135191852
methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate
CID 10611558
[(1R,2S,4S)-2,3-dibenzoyloxy-4-hydroxycyclopentyl]methyl benzoate
CID 140504984
methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 131700496
[(2R,3R,4S,6S)-4-benzamido-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzoate
CID 154508738
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate
CID 102010345
[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
CID 59911969
cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate
CID 1239910
[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate
CID 14704229
methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate
CID 10455350
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5R)-2-benzoyloxy-5-(hydroxymethyl)-3-methoxycarbonylcyclopentyl] benzoate?
The IUPAC name of [(1R,2S,3R,5R)-2-benzoyloxy-5-(hydroxymethyl)-3-methoxycarbonylcyclopentyl] benzoate (CID 10046407) is [(1R,2S,3R,5R)-2-benzoyloxy-5-(hydroxymethyl)-3-methoxycarbonylcyclopentyl] benzoate.
What is the SMILES notation for [(1R,2S,3R,5R)-2-benzoyloxy-5-(hydroxymethyl)-3-methoxycarbonylcyclopentyl] benzoate?
The canonical SMILES for [(1R,2S,3R,5R)-2-benzoyloxy-5-(hydroxymethyl)-3-methoxycarbonylcyclopentyl] benzoate is COC(=O)[C@@H]1C[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,3R,5R)-2-benzoyloxy-5-(hydroxymethyl)-3-methoxycarbonylcyclopentyl] benzoate?
The InChIKey is IJASXNGVXZNZFX-MKXGPGLRSA-N. The full InChI is InChI=1S/C22H22O7/c1-27-22(26)17-12-16(13-23)18(28-20(24)14-8-4-2-5-9-14)19(17)29-21(25)15-10-6-3-7-11-15/h2-11,16-19,23H,12-13H2,1H3/t16-,17-,18-,19+/m1/s1.
What are the key properties of [(1R,2S,3R,5R)-2-benzoyloxy-5-(hydroxymethyl)-3-methoxycarbonylcyclopentyl] benzoate?
[(1R,2S,3R,5R)-2-benzoyloxy-5-(hydroxymethyl)-3-methoxycarbonylcyclopentyl] benzoate has a molecular weight of 398.41 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,5R)-2-benzoyloxy-5-(hydroxymethyl)-3-methoxycarbonylcyclopentyl] benzoate is sourced from PubChem (CID 10046407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).