2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-6-(hydroxymethyl)-5-sulfanyloxane-3,4-diol

C18H32O12S4 — CID 4630706

About 2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-6-(hydroxymethyl)-5-sulfanyloxane-3,4-diol

2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-6-(hydroxymethyl)-5-sulfanyloxane-3,4-diol (PubChem CID 4630706) has the molecular formula C18H32O12S4 and a molecular weight of 568.71 g/mol. Its IUPAC name is 2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-6-(hydroxymethyl)-5-sulfanyloxane-3,4-diol.

Molecular Properties

• Compound Name: 2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-6-(hydroxymethyl)-5-sulfanyloxane-3,4-diol
• PubChem CID: 4630706
• Molecular Formula: C18H32O12S4
• Molecular Weight: 568.71 g/mol
• Exact Mass: 568.08
• IUPAC Name: 2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-6-(hydroxymethyl)-5-sulfanyloxane-3,4-diol
• SMILES: OCC1OC(SC2C(CO)OC(SC3C(CO)OC(S)C(O)C3O)C(O)C2O)C(O)C(O)C1S
• InChI: InChI=1S/C18H32O12S4/c19-1-4-13(31)7(22)11(26)17(29-4)34-15-6(3-21)30-18(12(27)9(15)24)33-14-5(2-20)28-16(32)10(25)8(14)23/h4-27,31-32H,1-3H2
• InChIKey: WBVXJPVNEKGLBK-UHFFFAOYSA-N
• XLogP: -4.26
• TPSA: 209.76 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.71
LogP ≤ 5	-4.26
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-6-(hydroxymethyl)-5-sulfanyloxane-3,4-diol?

The IUPAC name of 2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-6-(hydroxymethyl)-5-sulfanyloxane-3,4-diol (CID 4630706) is 2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-6-(hydroxymethyl)-5-sulfanyloxane-3,4-diol.

What is the SMILES notation for 2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-6-(hydroxymethyl)-5-sulfanyloxane-3,4-diol?

The canonical SMILES for 2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-6-(hydroxymethyl)-5-sulfanyloxane-3,4-diol is OCC1OC(SC2C(CO)OC(SC3C(CO)OC(S)C(O)C3O)C(O)C2O)C(O)C(O)C1S.

What is the InChIKey of 2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-6-(hydroxymethyl)-5-sulfanyloxane-3,4-diol?

The InChIKey is WBVXJPVNEKGLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O12S4/c19-1-4-13(31)7(22)11(26)17(29-4)34-15-6(3-21)30-18(12(27)9(15)24)33-14-5(2-20)28-16(32)10(25)8(14)23/h4-27,31-32H,1-3H2.

What are the key properties of 2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-6-(hydroxymethyl)-5-sulfanyloxane-3,4-diol?

2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-6-(hydroxymethyl)-5-sulfanyloxane-3,4-diol has a molecular weight of 568.71 g/mol, XLogP of -4.26, 7 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-6-(hydroxymethyl)-5-sulfanyloxane-3,4-diol is sourced from PubChem (CID 4630706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).