2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid

C16H20O6 — CID 70596643

IUPAC2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid
SMILESCOC[C@@H]1C(CC(=O)O)[C@@H](O)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C16H20O6/c1-21-9-12-11(7-15(18)19)13(17)8-14(12)22-16(20)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3,(H,18,19)/t11?,12-,13+,14-/m1/s1
InChIKeyCMZGSHFLSZVDHK-WTUNAVPPSA-N
MW308.33 g/mol
LogP1.33
Rot. Bonds6

About 2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid

2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid (PubChem CID 70596643) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid
PubChem CID70596643
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid
SMILESCOC[C@@H]1C(CC(=O)O)[C@@H](O)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C16H20O6/c1-21-9-12-11(7-15(18)19)13(17)8-14(12)22-16(20)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3,(H,18,19)/t11?,12-,13+,14-/m1/s1
InChIKeyCMZGSHFLSZVDHK-WTUNAVPPSA-N
XLogP1.33
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R,2R,3R,5S)-2-formyl-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 22789639
2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 22789366
2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 70577341
2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyl-4-phenoxypent-1-enyl)cyclopentyl]acetic acid
CID 70572917
2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(1,2-dichloro-3-oxo-4-phenylpentyl)-5-hydroxycyclopentyl]acetic acid
CID 88822585
2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid
CID 70620147
2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 70570230
2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid
CID 88809359
[4-benzoyloxy-5-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl] benzoate
CID 91377621
2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyloct-1-enyl)cyclopentyl]acetic acid
CID 70619912
[(2S,3R,4S,6S)-3-benzoyloxy-6-hydroxy-2-methyloxan-4-yl] benzoate
CID 10383621
2-[(1R,2S,3R,5S)-3-benzoyloxy-2-[(3R)-2-chloro-3-methoxy-4,4-dimethyloct-1-enyl]-5-hydroxycyclopentyl]acetic acid
CID 88809071

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid?
The IUPAC name of 2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid (CID 70596643) is 2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid?
The canonical SMILES for 2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid is COC[C@@H]1C(CC(=O)O)[C@@H](O)C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of 2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid?
The InChIKey is CMZGSHFLSZVDHK-WTUNAVPPSA-N. The full InChI is InChI=1S/C16H20O6/c1-21-9-12-11(7-15(18)19)13(17)8-14(12)22-16(20)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3,(H,18,19)/t11?,12-,13+,14-/m1/s1.
What are the key properties of 2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid?
2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid has a molecular weight of 308.33 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid is sourced from PubChem (CID 70596643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).