[(3R,5S,6S)-5-hydroxy-6-propan-2-yloxy-3-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl acetate

C25H38O14S — CID 134833701

About [(3R,5S,6S)-5-hydroxy-6-propan-2-yloxy-3-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl acetate

[(3R,5S,6S)-5-hydroxy-6-propan-2-yloxy-3-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 134833701) has the molecular formula C25H38O14S and a molecular weight of 594.63 g/mol. Its IUPAC name is [(3R,5S,6S)-5-hydroxy-6-propan-2-yloxy-3-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,5S,6S)-5-hydroxy-6-propan-2-yloxy-3-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl acetate
• PubChem CID: 134833701
• Molecular Formula: C25H38O14S
• Molecular Weight: 594.63 g/mol
• Exact Mass: 594.20
• IUPAC Name: [(3R,5S,6S)-5-hydroxy-6-propan-2-yloxy-3-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](S[C@@H]2C[C@H](O)[C@@H](OC(C)C)OC2COC(C)=O)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C25H38O14S/c1-11(2)34-24-17(31)8-20(18(38-24)9-32-12(3)26)40-25-23(37-16(7)30)22(36-15(6)29)21(35-14(5)28)19(39-25)10-33-13(4)27/h11,17-25,31H,8-10H2,1-7H3/t17-,18?,19?,20+,21+,22?,23?,24-,25-/m0/s1
• InChIKey: IORIOTGLIPSQLD-ZFMAHNQISA-N
• XLogP: 0.64
• TPSA: 179.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.63
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6S)-5-hydroxy-6-propan-2-yloxy-3-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl acetate?

The IUPAC name of [(3R,5S,6S)-5-hydroxy-6-propan-2-yloxy-3-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl acetate (CID 134833701) is [(3R,5S,6S)-5-hydroxy-6-propan-2-yloxy-3-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,5S,6S)-5-hydroxy-6-propan-2-yloxy-3-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,5S,6S)-5-hydroxy-6-propan-2-yloxy-3-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](S[C@@H]2C[C@H](O)[C@@H](OC(C)C)OC2COC(C)=O)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,5S,6S)-5-hydroxy-6-propan-2-yloxy-3-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl acetate?

The InChIKey is IORIOTGLIPSQLD-ZFMAHNQISA-N. The full InChI is InChI=1S/C25H38O14S/c1-11(2)34-24-17(31)8-20(18(38-24)9-32-12(3)26)40-25-23(37-16(7)30)22(36-15(6)29)21(35-14(5)28)19(39-25)10-33-13(4)27/h11,17-25,31H,8-10H2,1-7H3/t17-,18?,19?,20+,21+,22?,23?,24-,25-/m0/s1.

What are the key properties of [(3R,5S,6S)-5-hydroxy-6-propan-2-yloxy-3-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl acetate?

[(3R,5S,6S)-5-hydroxy-6-propan-2-yloxy-3-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 594.63 g/mol, XLogP of 0.64, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,6S)-5-hydroxy-6-propan-2-yloxy-3-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 134833701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).