(5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoic acid

C18H24O5S2 — CID 87451152

IUPAC(5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoic acid
SMILESO=C(O)CC(=O)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C18H24O5S2/c19-14-4-2-13(3-5-14)6-7-18(24-8-1-9-25-18)12-16(21)10-15(20)11-17(22)23/h2-5,16,19,21H,1,6-12H2,(H,22,23)/t16-/m0/s1
InChIKeyJPIAGRGNBPFIAG-INIZCTEOSA-N
MW384.52 g/mol
LogP3.08
Rot. Bonds9

About (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoic acid

(5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoic acid (PubChem CID 87451152) has the molecular formula C18H24O5S2 and a molecular weight of 384.52 g/mol. Its IUPAC name is (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoic acid.

Molecular Properties

Compound Name(5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoic acid
PubChem CID87451152
Molecular FormulaC18H24O5S2
Molecular Weight384.52 g/mol
Exact Mass384.11
IUPAC Name(5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoic acid
SMILESO=C(O)CC(=O)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C18H24O5S2/c19-14-4-2-13(3-5-14)6-7-18(24-8-1-9-25-18)12-16(21)10-15(20)11-17(22)23/h2-5,16,19,21H,1,6-12H2,(H,22,23)/t16-/m0/s1
InChIKeyJPIAGRGNBPFIAG-INIZCTEOSA-N
XLogP3.08
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoic acid?
The IUPAC name of (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoic acid (CID 87451152) is (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoic acid.
What is the SMILES notation for (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoic acid?
The canonical SMILES for (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoic acid is O=C(O)CC(=O)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1.
What is the InChIKey of (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoic acid?
The InChIKey is JPIAGRGNBPFIAG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24O5S2/c19-14-4-2-13(3-5-14)6-7-18(24-8-1-9-25-18)12-16(21)10-15(20)11-17(22)23/h2-5,16,19,21H,1,6-12H2,(H,22,23)/t16-/m0/s1.
What are the key properties of (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoic acid?
(5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoic acid has a molecular weight of 384.52 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoic acid is sourced from PubChem (CID 87451152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).