6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-2-yl]methyl]cyclohex-4-ene-1,2,3-trione

C20H22O8S — CID 175770519

IUPAC6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-2-yl]methyl]cyclohex-4-ene-1,2,3-trione
SMILESCc1ccc(S[C@]2(CC3C=CC(=O)C(=O)C3=O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H22O8S/c1-10-2-5-12(6-3-10)29-20(8-11-4-7-13(22)16(24)15(11)23)19(27)18(26)17(25)14(9-21)28-20/h2-7,11,14,17-19,21,25-27H,8-9H2,1H3/t11?,14-,17+,18+,19-,20+/m1/s1
InChIKeySCRCVIRWQXGTDV-XKNIDTTGSA-N
MW422.46 g/mol
LogP-0.46
Rot. Bonds5

About 6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-2-yl]methyl]cyclohex-4-ene-1,2,3-trione

6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-2-yl]methyl]cyclohex-4-ene-1,2,3-trione (PubChem CID 175770519) has the molecular formula C20H22O8S and a molecular weight of 422.46 g/mol. Its IUPAC name is 6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-2-yl]methyl]cyclohex-4-ene-1,2,3-trione.

Molecular Properties

Compound Name6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-2-yl]methyl]cyclohex-4-ene-1,2,3-trione
PubChem CID175770519
Molecular FormulaC20H22O8S
Molecular Weight422.46 g/mol
Exact Mass422.10
IUPAC Name6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-2-yl]methyl]cyclohex-4-ene-1,2,3-trione
SMILESCc1ccc(S[C@]2(CC3C=CC(=O)C(=O)C3=O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H22O8S/c1-10-2-5-12(6-3-10)29-20(8-11-4-7-13(22)16(24)15(11)23)19(27)18(26)17(25)14(9-21)28-20/h2-7,11,14,17-19,21,25-27H,8-9H2,1H3/t11?,14-,17+,18+,19-,20+/m1/s1
InChIKeySCRCVIRWQXGTDV-XKNIDTTGSA-N
XLogP-0.46
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-2-yl]methyl]cyclohex-4-ene-1,2,3-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-2-yl]methyl]cyclohex-4-ene-1,2,3-trione?
The IUPAC name of 6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-2-yl]methyl]cyclohex-4-ene-1,2,3-trione (CID 175770519) is 6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-2-yl]methyl]cyclohex-4-ene-1,2,3-trione.
What is the SMILES notation for 6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-2-yl]methyl]cyclohex-4-ene-1,2,3-trione?
The canonical SMILES for 6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-2-yl]methyl]cyclohex-4-ene-1,2,3-trione is Cc1ccc(S[C@]2(CC3C=CC(=O)C(=O)C3=O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-2-yl]methyl]cyclohex-4-ene-1,2,3-trione?
The InChIKey is SCRCVIRWQXGTDV-XKNIDTTGSA-N. The full InChI is InChI=1S/C20H22O8S/c1-10-2-5-12(6-3-10)29-20(8-11-4-7-13(22)16(24)15(11)23)19(27)18(26)17(25)14(9-21)28-20/h2-7,11,14,17-19,21,25-27H,8-9H2,1H3/t11?,14-,17+,18+,19-,20+/m1/s1.
What are the key properties of 6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-2-yl]methyl]cyclohex-4-ene-1,2,3-trione?
6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-2-yl]methyl]cyclohex-4-ene-1,2,3-trione has a molecular weight of 422.46 g/mol, XLogP of -0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-2-yl]methyl]cyclohex-4-ene-1,2,3-trione is sourced from PubChem (CID 175770519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).