[5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate

C26H31F2NO5S — CID 122598033

IUPAC[5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-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)CCc2ccccc2)s1
InChIInChI=1S/C26H31F2NO5S/c1-18(10-11-19-7-4-3-5-8-19)22(30)14-12-20-17-26(27,28)24(31)29(20)16-6-9-21-13-15-23(35-21)34-25(32)33-2/h3-5,7-8,12-15,18,20,22,30H,6,9-11,16-17H2,1-2H3/b14-12+/t18-,20-,22+/m0/s1
InChIKeyALCFBMWCVXZPIB-GJWBGHMGSA-N
MW507.60 g/mol
LogP5.25
Rot. Bonds11

About [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-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-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate (PubChem CID 122598033) has the molecular formula C26H31F2NO5S and a molecular weight of 507.60 g/mol. Its IUPAC name is [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-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-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate
PubChem CID122598033
Molecular FormulaC26H31F2NO5S
Molecular Weight507.60 g/mol
Exact Mass507.19
IUPAC Name[5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-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)CCc2ccccc2)s1
InChIInChI=1S/C26H31F2NO5S/c1-18(10-11-19-7-4-3-5-8-19)22(30)14-12-20-17-26(27,28)24(31)29(20)16-6-9-21-13-15-23(35-21)34-25(32)33-2/h3-5,7-8,12-15,18,20,22,30H,6,9-11,16-17H2,1-2H3/b14-12+/t18-,20-,22+/m0/s1
InChIKeyALCFBMWCVXZPIB-GJWBGHMGSA-N
XLogP5.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 55.25
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-6-phenylhex-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-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate (CID 122598033) is [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-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-6-phenylhex-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-6-phenylhex-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)CCc2ccccc2)s1.
What is the InChIKey of [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate?
The InChIKey is ALCFBMWCVXZPIB-GJWBGHMGSA-N. The full InChI is InChI=1S/C26H31F2NO5S/c1-18(10-11-19-7-4-3-5-8-19)22(30)14-12-20-17-26(27,28)24(31)29(20)16-6-9-21-13-15-23(35-21)34-25(32)33-2/h3-5,7-8,12-15,18,20,22,30H,6,9-11,16-17H2,1-2H3/b14-12+/t18-,20-,22+/m0/s1.
What are the key properties of [5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-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-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate has a molecular weight of 507.60 g/mol, XLogP of 5.25, 11 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-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate is sourced from PubChem (CID 122598033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).