methyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate

C21H28O6 — CID 22828441

IUPACmethyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)C[C@H](OC2CCCCO2)[C@H]1COCc1ccccc1
InChIInChI=1S/C21H28O6/c1-24-20(23)11-16-17(14-25-13-15-7-3-2-4-8-15)19(12-18(16)22)27-21-9-5-6-10-26-21/h2-4,7-8,16-17,19,21H,5-6,9-14H2,1H3/t16-,17-,19-,21?/m0/s1
InChIKeyQNOWWXCPLPCBBK-FUSYNXAESA-N
MW376.45 g/mol
LogP2.88
Rot. Bonds8

About methyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate

methyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate (PubChem CID 22828441) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is methyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate
PubChem CID22828441
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Namemethyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)C[C@H](OC2CCCCO2)[C@H]1COCc1ccccc1
InChIInChI=1S/C21H28O6/c1-24-20(23)11-16-17(14-25-13-15-7-3-2-4-8-15)19(12-18(16)22)27-21-9-5-6-10-26-21/h2-4,7-8,16-17,19,21H,5-6,9-14H2,1H3/t16-,17-,19-,21?/m0/s1
InChIKeyQNOWWXCPLPCBBK-FUSYNXAESA-N
XLogP2.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate?
The IUPAC name of methyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate (CID 22828441) is methyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate is COC(=O)C[C@@H]1C(=O)C[C@H](OC2CCCCO2)[C@H]1COCc1ccccc1.
What is the InChIKey of methyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate?
The InChIKey is QNOWWXCPLPCBBK-FUSYNXAESA-N. The full InChI is InChI=1S/C21H28O6/c1-24-20(23)11-16-17(14-25-13-15-7-3-2-4-8-15)19(12-18(16)22)27-21-9-5-6-10-26-21/h2-4,7-8,16-17,19,21H,5-6,9-14H2,1H3/t16-,17-,19-,21?/m0/s1.
What are the key properties of methyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate?
methyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate has a molecular weight of 376.45 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate is sourced from PubChem (CID 22828441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).