[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-formylphenyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate

C32H31ClO10S — CID 86601073

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-formylphenyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-formylphenyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 86601073) has the molecular formula C32H31ClO10S and a molecular weight of 643.11 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-formylphenyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-formylphenyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate
• PubChem CID: 86601073
• Molecular Formula: C32H31ClO10S
• Molecular Weight: 643.11 g/mol
• Exact Mass: 642.13
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-formylphenyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4cccc(C=O)c4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C32H31ClO10S/c1-17(35)39-16-27-30(40-18(2)36)32(42-20(4)38)31(41-19(3)37)29(43-27)23-8-10-26(33)24(13-23)14-25-9-11-28(44-25)22-7-5-6-21(12-22)15-34/h5-13,15,27,29-32H,14,16H2,1-4H3/t27-,29+,30-,31+,32+/m1/s1
• InChIKey: VKVZLZNJUZZDHR-IFUGWHCZSA-N
• XLogP: 5.27
• TPSA: 131.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.11
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-formylphenyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-formylphenyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate (CID 86601073) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-formylphenyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-formylphenyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-formylphenyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4cccc(C=O)c4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-formylphenyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate?

The InChIKey is VKVZLZNJUZZDHR-IFUGWHCZSA-N. The full InChI is InChI=1S/C32H31ClO10S/c1-17(35)39-16-27-30(40-18(2)36)32(42-20(4)38)31(41-19(3)37)29(43-27)23-8-10-26(33)24(13-23)14-25-9-11-28(44-25)22-7-5-6-21(12-22)15-34/h5-13,15,27,29-32H,14,16H2,1-4H3/t27-,29+,30-,31+,32+/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-formylphenyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-formylphenyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 643.11 g/mol, XLogP of 5.27, 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-chloro-3-[[5-(3-formylphenyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 86601073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).