benzyl 7-[(1R,2R,3R)-2-[2-(1,1-difluoropentylsulfanyl)ethyl]-5-oxo-3-phenylmethoxycyclopentyl]heptanoate

C33H44F2O4S — CID 146220723

IUPACbenzyl 7-[(1R,2R,3R)-2-[2-(1,1-difluoropentylsulfanyl)ethyl]-5-oxo-3-phenylmethoxycyclopentyl]heptanoate
SMILESCCCCC(F)(F)SCC[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C33H44F2O4S/c1-2-3-21-33(34,35)40-22-20-29-28(30(36)23-31(29)38-24-26-14-8-6-9-15-26)18-12-4-5-13-19-32(37)39-25-27-16-10-7-11-17-27/h6-11,14-17,28-29,31H,2-5,12-13,18-25H2,1H3/t28-,29-,31-/m1/s1
InChIKeyKMBKKSURDJWONO-QPWMFTQFSA-N
MW574.77 g/mol
LogP8.77
Rot. Bonds19

About benzyl 7-[(1R,2R,3R)-2-[2-(1,1-difluoropentylsulfanyl)ethyl]-5-oxo-3-phenylmethoxycyclopentyl]heptanoate

benzyl 7-[(1R,2R,3R)-2-[2-(1,1-difluoropentylsulfanyl)ethyl]-5-oxo-3-phenylmethoxycyclopentyl]heptanoate (PubChem CID 146220723) has the molecular formula C33H44F2O4S and a molecular weight of 574.77 g/mol. Its IUPAC name is benzyl 7-[(1R,2R,3R)-2-[2-(1,1-difluoropentylsulfanyl)ethyl]-5-oxo-3-phenylmethoxycyclopentyl]heptanoate.

Molecular Properties

Compound Namebenzyl 7-[(1R,2R,3R)-2-[2-(1,1-difluoropentylsulfanyl)ethyl]-5-oxo-3-phenylmethoxycyclopentyl]heptanoate
PubChem CID146220723
Molecular FormulaC33H44F2O4S
Molecular Weight574.77 g/mol
Exact Mass574.29
IUPAC Namebenzyl 7-[(1R,2R,3R)-2-[2-(1,1-difluoropentylsulfanyl)ethyl]-5-oxo-3-phenylmethoxycyclopentyl]heptanoate
SMILESCCCCC(F)(F)SCC[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C33H44F2O4S/c1-2-3-21-33(34,35)40-22-20-29-28(30(36)23-31(29)38-24-26-14-8-6-9-15-26)18-12-4-5-13-19-32(37)39-25-27-16-10-7-11-17-27/h6-11,14-17,28-29,31H,2-5,12-13,18-25H2,1H3/t28-,29-,31-/m1/s1
InChIKeyKMBKKSURDJWONO-QPWMFTQFSA-N
XLogP8.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-[(1R,2R,3R)-2-[2-(1,1-difluoropentylsulfanyl)ethyl]-5-oxo-3-phenylmethoxycyclopentyl]heptanoate?
The IUPAC name of benzyl 7-[(1R,2R,3R)-2-[2-(1,1-difluoropentylsulfanyl)ethyl]-5-oxo-3-phenylmethoxycyclopentyl]heptanoate (CID 146220723) is benzyl 7-[(1R,2R,3R)-2-[2-(1,1-difluoropentylsulfanyl)ethyl]-5-oxo-3-phenylmethoxycyclopentyl]heptanoate.
What is the SMILES notation for benzyl 7-[(1R,2R,3R)-2-[2-(1,1-difluoropentylsulfanyl)ethyl]-5-oxo-3-phenylmethoxycyclopentyl]heptanoate?
The canonical SMILES for benzyl 7-[(1R,2R,3R)-2-[2-(1,1-difluoropentylsulfanyl)ethyl]-5-oxo-3-phenylmethoxycyclopentyl]heptanoate is CCCCC(F)(F)SCC[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-[(1R,2R,3R)-2-[2-(1,1-difluoropentylsulfanyl)ethyl]-5-oxo-3-phenylmethoxycyclopentyl]heptanoate?
The InChIKey is KMBKKSURDJWONO-QPWMFTQFSA-N. The full InChI is InChI=1S/C33H44F2O4S/c1-2-3-21-33(34,35)40-22-20-29-28(30(36)23-31(29)38-24-26-14-8-6-9-15-26)18-12-4-5-13-19-32(37)39-25-27-16-10-7-11-17-27/h6-11,14-17,28-29,31H,2-5,12-13,18-25H2,1H3/t28-,29-,31-/m1/s1.
What are the key properties of benzyl 7-[(1R,2R,3R)-2-[2-(1,1-difluoropentylsulfanyl)ethyl]-5-oxo-3-phenylmethoxycyclopentyl]heptanoate?
benzyl 7-[(1R,2R,3R)-2-[2-(1,1-difluoropentylsulfanyl)ethyl]-5-oxo-3-phenylmethoxycyclopentyl]heptanoate has a molecular weight of 574.77 g/mol, XLogP of 8.77, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(1R,2R,3R)-2-[2-(1,1-difluoropentylsulfanyl)ethyl]-5-oxo-3-phenylmethoxycyclopentyl]heptanoate is sourced from PubChem (CID 146220723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).