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

C30H46O16S2 — CID 10974614

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

[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-sulfanylpentylsulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 10974614) has the molecular formula C30H46O16S2 and a molecular weight of 726.82 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-sulfanylpentylsulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-sulfanylpentylsulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 10974614
• Molecular Formula: C30H46O16S2
• Molecular Weight: 726.82 g/mol
• Exact Mass: 726.22
• IUPAC Name: [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-sulfanylpentylsulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CO[C@@H]1O[C@H](COC(C)=O)[C@H](O[C@@H]2O[C@H](CSCCCCCS)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C30H46O16S2/c1-15(31)38-13-21-23(25(40-17(3)33)27(42-19(5)35)29(37-7)44-21)46-30-28(43-20(6)36)26(41-18(4)34)24(39-16(2)32)22(45-30)14-48-12-10-8-9-11-47/h21-30,47H,8-14H2,1-7H3/t21-,22-,23+,24+,25+,26+,27-,28-,29-,30+/m1/s1
• InChIKey: UNTCAPUMOWTNIL-DIJPGLQPSA-N
• XLogP: 1.52
• TPSA: 194.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.82
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-sulfanylpentylsulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-sulfanylpentylsulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 10974614) is [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-sulfanylpentylsulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

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

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

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

The InChIKey is UNTCAPUMOWTNIL-DIJPGLQPSA-N. The full InChI is InChI=1S/C30H46O16S2/c1-15(31)38-13-21-23(25(40-17(3)33)27(42-19(5)35)29(37-7)44-21)46-30-28(43-20(6)36)26(41-18(4)34)24(39-16(2)32)22(45-30)14-48-12-10-8-9-11-47/h21-30,47H,8-14H2,1-7H3/t21-,22-,23+,24+,25+,26+,27-,28-,29-,30+/m1/s1.

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

[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-sulfanylpentylsulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 726.82 g/mol, XLogP of 1.52, 17 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5-sulfanylpentylsulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10974614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).