(2R,6S)-2-[4-chloro-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-one

C23H20ClFO3S — CID 118973966

IUPAC(2R,6S)-2-[4-chloro-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-one
SMILESO=C1C[C@@H](CO)O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)C1
InChIInChI=1S/C23H20ClFO3S/c24-21-7-3-15(22-12-18(27)11-19(13-26)28-22)9-16(21)10-20-6-8-23(29-20)14-1-4-17(25)5-2-14/h1-9,19,22,26H,10-13H2/t19-,22+/m0/s1
InChIKeyBWKYXLOXXUUZPV-SIKLNZKXSA-N
MW430.93 g/mol
LogP5.58
Rot. Bonds5

About (2R,6S)-2-[4-chloro-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-one

(2R,6S)-2-[4-chloro-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-one (PubChem CID 118973966) has the molecular formula C23H20ClFO3S and a molecular weight of 430.93 g/mol. Its IUPAC name is (2R,6S)-2-[4-chloro-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-one.

Molecular Properties

Compound Name(2R,6S)-2-[4-chloro-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-one
PubChem CID118973966
Molecular FormulaC23H20ClFO3S
Molecular Weight430.93 g/mol
Exact Mass430.08
IUPAC Name(2R,6S)-2-[4-chloro-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-one
SMILESO=C1C[C@@H](CO)O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)C1
InChIInChI=1S/C23H20ClFO3S/c24-21-7-3-15(22-12-18(27)11-19(13-26)28-22)9-16(21)10-20-6-8-23(29-20)14-1-4-17(25)5-2-14/h1-9,19,22,26H,10-13H2/t19-,22+/m0/s1
InChIKeyBWKYXLOXXUUZPV-SIKLNZKXSA-N
XLogP5.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.93
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-[4-chloro-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-one?
The IUPAC name of (2R,6S)-2-[4-chloro-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-one (CID 118973966) is (2R,6S)-2-[4-chloro-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-one.
What is the SMILES notation for (2R,6S)-2-[4-chloro-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-one?
The canonical SMILES for (2R,6S)-2-[4-chloro-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-one is O=C1C[C@@H](CO)O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)C1.
What is the InChIKey of (2R,6S)-2-[4-chloro-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-one?
The InChIKey is BWKYXLOXXUUZPV-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H20ClFO3S/c24-21-7-3-15(22-12-18(27)11-19(13-26)28-22)9-16(21)10-20-6-8-23(29-20)14-1-4-17(25)5-2-14/h1-9,19,22,26H,10-13H2/t19-,22+/m0/s1.
What are the key properties of (2R,6S)-2-[4-chloro-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-one?
(2R,6S)-2-[4-chloro-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-one has a molecular weight of 430.93 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-[4-chloro-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-one is sourced from PubChem (CID 118973966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).