[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-phenylmethoxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate

C33H44O16S — CID 24813283

About [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-phenylmethoxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-phenylmethoxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 24813283) has the molecular formula C33H44O16S and a molecular weight of 728.77 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-phenylmethoxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-phenylmethoxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate
• PubChem CID: 24813283
• Molecular Formula: C33H44O16S
• Molecular Weight: 728.77 g/mol
• Exact Mass: 728.24
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-phenylmethoxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate
• SMILES: CCS[C@@H]1O[C@H](CO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OCc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C33H44O16S/c1-8-50-33-31(47-22(7)39)29(46-21(6)38)27(44-19(4)36)25(49-33)16-42-32-30(41-14-23-12-10-9-11-13-23)28(45-20(5)37)26(43-18(3)35)24(48-32)15-40-17(2)34/h9-13,24-33H,8,14-16H2,1-7H3/t24-,25-,26-,27-,28+,29+,30-,31-,32+,33+/m1/s1
• InChIKey: VGKKETJMVJEDEV-GHVXRXTBSA-N
• XLogP: 2.01
• TPSA: 194.72 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.77
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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-diacetyloxy-5-phenylmethoxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-phenylmethoxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate (CID 24813283) is [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-phenylmethoxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-phenylmethoxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate is CCS[C@@H]1O[C@H](CO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OCc2ccccc2)[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-diacetyloxy-5-phenylmethoxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

The InChIKey is VGKKETJMVJEDEV-GHVXRXTBSA-N. The full InChI is InChI=1S/C33H44O16S/c1-8-50-33-31(47-22(7)39)29(46-21(6)38)27(44-19(4)36)25(49-33)16-42-32-30(41-14-23-12-10-9-11-13-23)28(45-20(5)37)26(43-18(3)35)24(48-32)15-40-17(2)34/h9-13,24-33H,8,14-16H2,1-7H3/t24-,25-,26-,27-,28+,29+,30-,31-,32+,33+/m1/s1.

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

[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-phenylmethoxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 728.77 g/mol, XLogP of 2.01, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-phenylmethoxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 24813283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).