7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid

C19H32O6S — CID 70624769

IUPAC7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1[C@@H](C#CCCCCCCO)[C@@H](O)CS1(=O)=O
InChIInChI=1S/C19H32O6S/c20-14-10-6-2-1-3-7-11-16-17(21)15-26(24,25)18(16)12-8-4-5-9-13-19(22)23/h16-18,20-21H,1-6,8-10,12-15H2,(H,22,23)/t16-,17-,18-/m0/s1
InChIKeyXZRIVPODMVTSNU-BZSNNMDCSA-N
MW388.53 g/mol
LogP2.13
Rot. Bonds12

About 7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid

7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid (PubChem CID 70624769) has the molecular formula C19H32O6S and a molecular weight of 388.53 g/mol. Its IUPAC name is 7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid
PubChem CID70624769
Molecular FormulaC19H32O6S
Molecular Weight388.53 g/mol
Exact Mass388.19
IUPAC Name7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1[C@@H](C#CCCCCCCO)[C@@H](O)CS1(=O)=O
InChIInChI=1S/C19H32O6S/c20-14-10-6-2-1-3-7-11-16-17(21)15-26(24,25)18(16)12-8-4-5-9-13-19(22)23/h16-18,20-21H,1-6,8-10,12-15H2,(H,22,23)/t16-,17-,18-/m0/s1
InChIKeyXZRIVPODMVTSNU-BZSNNMDCSA-N
XLogP2.13
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid?
The IUPAC name of 7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid (CID 70624769) is 7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid?
The canonical SMILES for 7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid is O=C(O)CCCCCC[C@H]1[C@@H](C#CCCCCCCO)[C@@H](O)CS1(=O)=O.
What is the InChIKey of 7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid?
The InChIKey is XZRIVPODMVTSNU-BZSNNMDCSA-N. The full InChI is InChI=1S/C19H32O6S/c20-14-10-6-2-1-3-7-11-16-17(21)15-26(24,25)18(16)12-8-4-5-9-13-19(22)23/h16-18,20-21H,1-6,8-10,12-15H2,(H,22,23)/t16-,17-,18-/m0/s1.
What are the key properties of 7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid?
7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid has a molecular weight of 388.53 g/mol, XLogP of 2.13, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid is sourced from PubChem (CID 70624769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).