[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[(4-cyclopropylphenyl)methyl]-5-methylsulfanylphenyl]oxan-2-yl]methyl acetate

C32H35NO9S — CID 71073121

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[(4-cyclopropylphenyl)methyl]-5-methylsulfanylphenyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[(4-cyclopropylphenyl)methyl]-5-methylsulfanylphenyl]oxan-2-yl]methyl acetate (PubChem CID 71073121) has the molecular formula C32H35NO9S and a molecular weight of 609.70 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[(4-cyclopropylphenyl)methyl]-5-methylsulfanylphenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[(4-cyclopropylphenyl)methyl]-5-methylsulfanylphenyl]oxan-2-yl]methyl acetate
• PubChem CID: 71073121
• Molecular Formula: C32H35NO9S
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.20
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[(4-cyclopropylphenyl)methyl]-5-methylsulfanylphenyl]oxan-2-yl]methyl acetate
• SMILES: CSc1cc([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc(Cc2ccc(C3CC3)cc2)c1C#N
• InChI: InChI=1S/C32H35NO9S/c1-17(34)38-16-27-30(39-18(2)35)32(41-20(4)37)31(40-19(3)36)29(42-27)25-13-24(26(15-33)28(14-25)43-5)12-21-6-8-22(9-7-21)23-10-11-23/h6-9,13-14,23,27,29-32H,10-12,16H2,1-5H3/t27-,29+,30-,31+,32+/m1/s1
• InChIKey: BQPPNBVPGYBELQ-IFUGWHCZSA-N
• XLogP: 4.55
• TPSA: 138.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[(4-cyclopropylphenyl)methyl]-5-methylsulfanylphenyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[(4-cyclopropylphenyl)methyl]-5-methylsulfanylphenyl]oxan-2-yl]methyl acetate (CID 71073121) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[(4-cyclopropylphenyl)methyl]-5-methylsulfanylphenyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[(4-cyclopropylphenyl)methyl]-5-methylsulfanylphenyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[(4-cyclopropylphenyl)methyl]-5-methylsulfanylphenyl]oxan-2-yl]methyl acetate is CSc1cc([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc(Cc2ccc(C3CC3)cc2)c1C#N.

What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[(4-cyclopropylphenyl)methyl]-5-methylsulfanylphenyl]oxan-2-yl]methyl acetate?

The InChIKey is BQPPNBVPGYBELQ-IFUGWHCZSA-N. The full InChI is InChI=1S/C32H35NO9S/c1-17(34)38-16-27-30(39-18(2)35)32(41-20(4)37)31(40-19(3)36)29(42-27)25-13-24(26(15-33)28(14-25)43-5)12-21-6-8-22(9-7-21)23-10-11-23/h6-9,13-14,23,27,29-32H,10-12,16H2,1-5H3/t27-,29+,30-,31+,32+/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[(4-cyclopropylphenyl)methyl]-5-methylsulfanylphenyl]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[(4-cyclopropylphenyl)methyl]-5-methylsulfanylphenyl]oxan-2-yl]methyl acetate has a molecular weight of 609.70 g/mol, XLogP of 4.55, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[(4-cyclopropylphenyl)methyl]-5-methylsulfanylphenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 71073121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).