[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

C29H36O15S — CID 102240588

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 102240588) has the molecular formula C29H36O15S and a molecular weight of 656.66 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 102240588
• Molecular Formula: C29H36O15S
• Molecular Weight: 656.66 g/mol
• Exact Mass: 656.18
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](Sc3ccccc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C29H36O15S/c1-14(30)36-12-21-23(38-15(2)31)25(40-17(4)33)26(41-18(5)34)28(43-21)44-22-13-37-29(45-20-10-8-7-9-11-20)27(42-19(6)35)24(22)39-16(3)32/h7-11,21-29H,12-13H2,1-6H3/t21-,22-,23-,24+,25+,26-,27-,28+,29+/m1/s1
• InChIKey: IOHDMEVZKWYGRC-DSBUHQCDSA-N
• XLogP: 1.47
• TPSA: 185.49 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.66
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 102240588) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](Sc3ccccc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is IOHDMEVZKWYGRC-DSBUHQCDSA-N. The full InChI is InChI=1S/C29H36O15S/c1-14(30)36-12-21-23(38-15(2)31)25(40-17(4)33)26(41-18(5)34)28(43-21)44-22-13-37-29(45-20-10-8-7-9-11-20)27(42-19(6)35)24(22)39-16(3)32/h7-11,21-29H,12-13H2,1-6H3/t21-,22-,23-,24+,25+,26-,27-,28+,29+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 656.66 g/mol, XLogP of 1.47, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102240588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).