(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2-propan-2-ylthiophen-3-yl]-3,5-dihydroxyhept-6-enoate

C21H24FO5S- — CID 91934595

IUPAC(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2-propan-2-ylthiophen-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1sc(CO)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C21H25FO5S/c1-12(2)21-17(8-7-15(24)9-16(25)10-19(26)27)20(18(11-23)28-21)13-3-5-14(22)6-4-13/h3-8,12,15-16,23-25H,9-11H2,1-2H3,(H,26,27)/p-1/b8-7+/t15-,16-/m1/s1
InChIKeyOTSVPKASEZEHDA-XLBHYRNJSA-M
MW407.48 g/mol
LogP2.43
Rot. Bonds9

About (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2-propan-2-ylthiophen-3-yl]-3,5-dihydroxyhept-6-enoate

(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2-propan-2-ylthiophen-3-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 91934595) has the molecular formula C21H24FO5S- and a molecular weight of 407.48 g/mol. Its IUPAC name is (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2-propan-2-ylthiophen-3-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Name(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2-propan-2-ylthiophen-3-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID91934595
Molecular FormulaC21H24FO5S-
Molecular Weight407.48 g/mol
Exact Mass407.13
IUPAC Name(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2-propan-2-ylthiophen-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1sc(CO)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C21H25FO5S/c1-12(2)21-17(8-7-15(24)9-16(25)10-19(26)27)20(18(11-23)28-21)13-3-5-14(22)6-4-13/h3-8,12,15-16,23-25H,9-11H2,1-2H3,(H,26,27)/p-1/b8-7+/t15-,16-/m1/s1
InChIKeyOTSVPKASEZEHDA-XLBHYRNJSA-M
XLogP2.43
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2-propan-2-ylthiophen-3-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2-propan-2-ylthiophen-3-yl]-3,5-dihydroxyhept-6-enoate (CID 91934595) is (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2-propan-2-ylthiophen-3-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2-propan-2-ylthiophen-3-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2-propan-2-ylthiophen-3-yl]-3,5-dihydroxyhept-6-enoate is CC(C)c1sc(CO)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].
What is the InChIKey of (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2-propan-2-ylthiophen-3-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is OTSVPKASEZEHDA-XLBHYRNJSA-M. The full InChI is InChI=1S/C21H25FO5S/c1-12(2)21-17(8-7-15(24)9-16(25)10-19(26)27)20(18(11-23)28-21)13-3-5-14(22)6-4-13/h3-8,12,15-16,23-25H,9-11H2,1-2H3,(H,26,27)/p-1/b8-7+/t15-,16-/m1/s1.
What are the key properties of (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2-propan-2-ylthiophen-3-yl]-3,5-dihydroxyhept-6-enoate?
(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2-propan-2-ylthiophen-3-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 407.48 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2-propan-2-ylthiophen-3-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 91934595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).