[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-cyano-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate

C31H35NO10 — CID 66965707

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-cyano-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-cyano-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate (PubChem CID 66965707) has the molecular formula C31H35NO10 and a molecular weight of 581.62 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-cyano-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-cyano-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate
• PubChem CID: 66965707
• Molecular Formula: C31H35NO10
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.23
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-cyano-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate
• SMILES: CCc1ccc(Cc2cc([C@]3(O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc(C#N)c2C)cc1
• InChI: InChI=1S/C31H35NO10/c1-7-22-8-10-23(11-9-22)12-24-13-26(14-25(15-32)17(24)2)31(37)30(41-21(6)36)29(40-20(5)35)28(39-19(4)34)27(42-31)16-38-18(3)33/h8-11,13-14,27-30,37H,7,12,16H2,1-6H3/t27-,28-,29+,30-,31+/m1/s1
• InChIKey: YVWQYWMASJHMJT-SAEUYMBFSA-N
• XLogP: 2.92
• TPSA: 158.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
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,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-cyano-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-cyano-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate (CID 66965707) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-cyano-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-cyano-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate is CCc1ccc(Cc2cc([C@]3(O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc(C#N)c2C)cc1.

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

The InChIKey is YVWQYWMASJHMJT-SAEUYMBFSA-N. The full InChI is InChI=1S/C31H35NO10/c1-7-22-8-10-23(11-9-22)12-24-13-26(14-25(15-32)17(24)2)31(37)30(41-21(6)36)29(40-20(5)35)28(39-19(4)34)27(42-31)16-38-18(3)33/h8-11,13-14,27-30,37H,7,12,16H2,1-6H3/t27-,28-,29+,30-,31+/m1/s1.

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-cyano-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 581.62 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-cyano-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 66965707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).