6,8-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl]octanoic acid

C18H32O10S2 — CID 73057191

IUPAC6,8-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl]octanoic acid
SMILESO=C(O)CCCCC(CCS[C@@H]1OC[C@@H](O)[C@H](O)C1O)S[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H32O10S2/c19-10-7-27-17(15(25)13(10)23)29-6-5-9(3-1-2-4-12(21)22)30-18-16(26)14(24)11(20)8-28-18/h9-11,13-20,23-26H,1-8H2,(H,21,22)/t9?,10-,11-,13+,14+,15?,16-,17+,18+/m1/s1
InChIKeyOSLAGGQXFFZONY-GJCBXFELSA-N
MW472.58 g/mol
LogP-1.27
Rot. Bonds11

About 6,8-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl]octanoic acid

6,8-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl]octanoic acid (PubChem CID 73057191) has the molecular formula C18H32O10S2 and a molecular weight of 472.58 g/mol. Its IUPAC name is 6,8-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl]octanoic acid.

Molecular Properties

Compound Name6,8-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl]octanoic acid
PubChem CID73057191
Molecular FormulaC18H32O10S2
Molecular Weight472.58 g/mol
Exact Mass472.14
IUPAC Name6,8-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl]octanoic acid
SMILESO=C(O)CCCCC(CCS[C@@H]1OC[C@@H](O)[C@H](O)C1O)S[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H32O10S2/c19-10-7-27-17(15(25)13(10)23)29-6-5-9(3-1-2-4-12(21)22)30-18-16(26)14(24)11(20)8-28-18/h9-11,13-20,23-26H,1-8H2,(H,21,22)/t9?,10-,11-,13+,14+,15?,16-,17+,18+/m1/s1
InChIKeyOSLAGGQXFFZONY-GJCBXFELSA-N
XLogP-1.27
TPSA177.14 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500472.58
LogP ≤ 5-1.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl]octanoic acid?
The IUPAC name of 6,8-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl]octanoic acid (CID 73057191) is 6,8-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl]octanoic acid.
What is the SMILES notation for 6,8-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl]octanoic acid?
The canonical SMILES for 6,8-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl]octanoic acid is O=C(O)CCCCC(CCS[C@@H]1OC[C@@H](O)[C@H](O)C1O)S[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 6,8-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl]octanoic acid?
The InChIKey is OSLAGGQXFFZONY-GJCBXFELSA-N. The full InChI is InChI=1S/C18H32O10S2/c19-10-7-27-17(15(25)13(10)23)29-6-5-9(3-1-2-4-12(21)22)30-18-16(26)14(24)11(20)8-28-18/h9-11,13-20,23-26H,1-8H2,(H,21,22)/t9?,10-,11-,13+,14+,15?,16-,17+,18+/m1/s1.
What are the key properties of 6,8-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl]octanoic acid?
6,8-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl]octanoic acid has a molecular weight of 472.58 g/mol, XLogP of -1.27, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl]octanoic acid is sourced from PubChem (CID 73057191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).