[5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate

C27H33F2NO5S — CID 122598013

IUPAC[5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate
SMILESCOC(=O)Oc1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2/C=C/[C@@H](O)[C@@H](C)CCCc2ccccc2)s1
InChIInChI=1S/C27H33F2NO5S/c1-19(8-6-11-20-9-4-3-5-10-20)23(31)15-13-21-18-27(28,29)25(32)30(21)17-7-12-22-14-16-24(36-22)35-26(33)34-2/h3-5,9-10,13-16,19,21,23,31H,6-8,11-12,17-18H2,1-2H3/b15-13+/t19-,21-,23+/m0/s1
InChIKeyAWPDAYHRWUDTNG-LKLUEYJESA-N
MW521.63 g/mol
LogP5.64
Rot. Bonds12

About [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate

[5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate (PubChem CID 122598013) has the molecular formula C27H33F2NO5S and a molecular weight of 521.63 g/mol. Its IUPAC name is [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate.

Molecular Properties

Compound Name[5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate
PubChem CID122598013
Molecular FormulaC27H33F2NO5S
Molecular Weight521.63 g/mol
Exact Mass521.20
IUPAC Name[5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate
SMILESCOC(=O)Oc1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2/C=C/[C@@H](O)[C@@H](C)CCCc2ccccc2)s1
InChIInChI=1S/C27H33F2NO5S/c1-19(8-6-11-20-9-4-3-5-10-20)23(31)15-13-21-18-27(28,29)25(32)30(21)17-7-12-22-14-16-24(36-22)35-26(33)34-2/h3-5,9-10,13-16,19,21,23,31H,6-8,11-12,17-18H2,1-2H3/b15-13+/t19-,21-,23+/m0/s1
InChIKeyAWPDAYHRWUDTNG-LKLUEYJESA-N
XLogP5.64
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate?
The IUPAC name of [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate (CID 122598013) is [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate.
What is the SMILES notation for [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate?
The canonical SMILES for [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate is COC(=O)Oc1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2/C=C/[C@@H](O)[C@@H](C)CCCc2ccccc2)s1.
What is the InChIKey of [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate?
The InChIKey is AWPDAYHRWUDTNG-LKLUEYJESA-N. The full InChI is InChI=1S/C27H33F2NO5S/c1-19(8-6-11-20-9-4-3-5-10-20)23(31)15-13-21-18-27(28,29)25(32)30(21)17-7-12-22-14-16-24(36-22)35-26(33)34-2/h3-5,9-10,13-16,19,21,23,31H,6-8,11-12,17-18H2,1-2H3/b15-13+/t19-,21-,23+/m0/s1.
What are the key properties of [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate?
[5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate has a molecular weight of 521.63 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate is sourced from PubChem (CID 122598013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).