[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]phosphonic acid

C26H37O20P — CID 23421820

About [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]phosphonic acid

[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]phosphonic acid (PubChem CID 23421820) has the molecular formula C26H37O20P and a molecular weight of 700.54 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]phosphonic acid
• PubChem CID: 23421820
• Molecular Formula: C26H37O20P
• Molecular Weight: 700.54 g/mol
• Exact Mass: 700.16
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]phosphonic acid
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2C(OC(C)=O)[C@H](OC(C)=O)[C@@H](P(=O)(O)O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C26H37O20P/c1-10(27)37-8-17-19(39-12(3)29)21(40-13(4)30)23(42-15(6)32)25(44-17)46-20-18(9-38-11(2)28)45-26(47(34,35)36)24(43-16(7)33)22(20)41-14(5)31/h17-26H,8-9H2,1-7H3,(H2,34,35,36)/t17-,18-,19+,20-,21+,22?,23-,24+,25+,26-/m1/s1
• InChIKey: PKFCMBASLQHQQD-OVZLBGIASA-N
• XLogP: -1.22
• TPSA: 269.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.54
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]phosphonic acid?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]phosphonic acid (CID 23421820) is [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]phosphonic acid.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]phosphonic acid?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]phosphonic acid is CC(=O)OC[C@H]1O[C@@H](O[C@H]2C(OC(C)=O)[C@H](OC(C)=O)[C@@H](P(=O)(O)O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]phosphonic acid?

The InChIKey is PKFCMBASLQHQQD-OVZLBGIASA-N. The full InChI is InChI=1S/C26H37O20P/c1-10(27)37-8-17-19(39-12(3)29)21(40-13(4)30)23(42-15(6)32)25(44-17)46-20-18(9-38-11(2)28)45-26(47(34,35)36)24(43-16(7)33)22(20)41-14(5)31/h17-26H,8-9H2,1-7H3,(H2,34,35,36)/t17-,18-,19+,20-,21+,22?,23-,24+,25+,26-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]phosphonic acid?

[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]phosphonic acid has a molecular weight of 700.54 g/mol, XLogP of -1.22, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]phosphonic acid is sourced from PubChem (CID 23421820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).