[(3R,6S)-3,4,5-triacetyloxy-6-[2-acetyloxy-2-[(2S,5S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethoxy]oxan-2-yl]methyl acetate

C31H44O18 — CID 134972318

About [(3R,6S)-3,4,5-triacetyloxy-6-[2-acetyloxy-2-[(2S,5S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethoxy]oxan-2-yl]methyl acetate

[(3R,6S)-3,4,5-triacetyloxy-6-[2-acetyloxy-2-[(2S,5S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 134972318) has the molecular formula C31H44O18 and a molecular weight of 704.67 g/mol. Its IUPAC name is [(3R,6S)-3,4,5-triacetyloxy-6-[2-acetyloxy-2-[(2S,5S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,6S)-3,4,5-triacetyloxy-6-[2-acetyloxy-2-[(2S,5S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 134972318
• Molecular Formula: C31H44O18
• Molecular Weight: 704.67 g/mol
• Exact Mass: 704.25
• IUPAC Name: [(3R,6S)-3,4,5-triacetyloxy-6-[2-acetyloxy-2-[(2S,5S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethoxy]oxan-2-yl]methyl acetate
• SMILES: C=CCCCO[C@H]1O[C@@H](C(CO[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C31H44O18/c1-9-10-11-12-39-30-28(46-20(7)37)27(45-19(6)36)25(49-30)22(42-16(3)33)14-41-31-29(47-21(8)38)26(44-18(5)35)24(43-17(4)34)23(48-31)13-40-15(2)32/h9,22-31H,1,10-14H2,2-8H3/t22?,23?,24-,25+,26?,27?,28?,29?,30+,31+/m1/s1
• InChIKey: JHAWOSKQNXPMEL-KCFBTLDHSA-N
• XLogP: 0.59
• TPSA: 221.02 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.67
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	0
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-[2-acetyloxy-2-[(2S,5S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-[2-acetyloxy-2-[(2S,5S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethoxy]oxan-2-yl]methyl acetate (CID 134972318) is [(3R,6S)-3,4,5-triacetyloxy-6-[2-acetyloxy-2-[(2S,5S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,6S)-3,4,5-triacetyloxy-6-[2-acetyloxy-2-[(2S,5S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,6S)-3,4,5-triacetyloxy-6-[2-acetyloxy-2-[(2S,5S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethoxy]oxan-2-yl]methyl acetate is C=CCCCO[C@H]1O[C@@H](C(CO[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [(3R,6S)-3,4,5-triacetyloxy-6-[2-acetyloxy-2-[(2S,5S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethoxy]oxan-2-yl]methyl acetate?

The InChIKey is JHAWOSKQNXPMEL-KCFBTLDHSA-N. The full InChI is InChI=1S/C31H44O18/c1-9-10-11-12-39-30-28(46-20(7)37)27(45-19(6)36)25(49-30)22(42-16(3)33)14-41-31-29(47-21(8)38)26(44-18(5)35)24(43-17(4)34)23(48-31)13-40-15(2)32/h9,22-31H,1,10-14H2,2-8H3/t22?,23?,24-,25+,26?,27?,28?,29?,30+,31+/m1/s1.

What are the key properties of [(3R,6S)-3,4,5-triacetyloxy-6-[2-acetyloxy-2-[(2S,5S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethoxy]oxan-2-yl]methyl acetate?

[(3R,6S)-3,4,5-triacetyloxy-6-[2-acetyloxy-2-[(2S,5S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 704.67 g/mol, XLogP of 0.59, 17 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-3,4,5-triacetyloxy-6-[2-acetyloxy-2-[(2S,5S)-3,4-diacetyloxy-5-pent-4-enoxyoxolan-2-yl]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 134972318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).