[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(4-methylbenzoyl)oxy-6-(4-methylphenyl)sulfanyloxan-4-yl] 4-methylbenzoate

C29H30O7S — CID 11477951

About [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(4-methylbenzoyl)oxy-6-(4-methylphenyl)sulfanyloxan-4-yl] 4-methylbenzoate

[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(4-methylbenzoyl)oxy-6-(4-methylphenyl)sulfanyloxan-4-yl] 4-methylbenzoate (PubChem CID 11477951) has the molecular formula C29H30O7S and a molecular weight of 522.62 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(4-methylbenzoyl)oxy-6-(4-methylphenyl)sulfanyloxan-4-yl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(4-methylbenzoyl)oxy-6-(4-methylphenyl)sulfanyloxan-4-yl] 4-methylbenzoate
• PubChem CID: 11477951
• Molecular Formula: C29H30O7S
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.17
• IUPAC Name: [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(4-methylbenzoyl)oxy-6-(4-methylphenyl)sulfanyloxan-4-yl] 4-methylbenzoate
• SMILES: Cc1ccc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)c3ccc(C)cc3)[C@H]2OC(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C29H30O7S/c1-17-4-10-20(11-5-17)27(32)35-25-24(31)23(16-30)34-29(37-22-14-8-19(3)9-15-22)26(25)36-28(33)21-12-6-18(2)7-13-21/h4-15,23-26,29-31H,16H2,1-3H3/t23-,24-,25+,26-,29+/m1/s1
• InChIKey: STHWLMIQBJRFQS-KPTFLJRUSA-N
• XLogP: 4.23
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(4-methylbenzoyl)oxy-6-(4-methylphenyl)sulfanyloxan-4-yl] 4-methylbenzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(4-methylbenzoyl)oxy-6-(4-methylphenyl)sulfanyloxan-4-yl] 4-methylbenzoate (CID 11477951) is [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(4-methylbenzoyl)oxy-6-(4-methylphenyl)sulfanyloxan-4-yl] 4-methylbenzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(4-methylbenzoyl)oxy-6-(4-methylphenyl)sulfanyloxan-4-yl] 4-methylbenzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(4-methylbenzoyl)oxy-6-(4-methylphenyl)sulfanyloxan-4-yl] 4-methylbenzoate is Cc1ccc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)c3ccc(C)cc3)[C@H]2OC(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(4-methylbenzoyl)oxy-6-(4-methylphenyl)sulfanyloxan-4-yl] 4-methylbenzoate?

The InChIKey is STHWLMIQBJRFQS-KPTFLJRUSA-N. The full InChI is InChI=1S/C29H30O7S/c1-17-4-10-20(11-5-17)27(32)35-25-24(31)23(16-30)34-29(37-22-14-8-19(3)9-15-22)26(25)36-28(33)21-12-6-18(2)7-13-21/h4-15,23-26,29-31H,16H2,1-3H3/t23-,24-,25+,26-,29+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(4-methylbenzoyl)oxy-6-(4-methylphenyl)sulfanyloxan-4-yl] 4-methylbenzoate?

[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(4-methylbenzoyl)oxy-6-(4-methylphenyl)sulfanyloxan-4-yl] 4-methylbenzoate has a molecular weight of 522.62 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-(4-methylbenzoyl)oxy-6-(4-methylphenyl)sulfanyloxan-4-yl] 4-methylbenzoate is sourced from PubChem (CID 11477951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).