[(2R,3S,6R)-6-prop-2-enyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C25H34O13 — CID 11071618

About [(2R,3S,6R)-6-prop-2-enyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6R)-6-prop-2-enyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 11071618) has the molecular formula C25H34O13 and a molecular weight of 542.53 g/mol. Its IUPAC name is [(2R,3S,6R)-6-prop-2-enyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,6R)-6-prop-2-enyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• PubChem CID: 11071618
• Molecular Formula: C25H34O13
• Molecular Weight: 542.53 g/mol
• Exact Mass: 542.20
• IUPAC Name: [(2R,3S,6R)-6-prop-2-enyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• SMILES: C=CC[C@@H]1C=C[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](COC(C)=O)O1
• InChI: InChI=1S/C25H34O13/c1-7-8-18-9-10-19(20(36-18)11-31-13(2)26)37-25-24(35-17(6)30)23(34-16(5)29)22(33-15(4)28)21(38-25)12-32-14(3)27/h7,9-10,18-25H,1,8,11-12H2,2-6H3/t18-,19+,20-,21-,22+,23+,24-,25-/m1/s1
• InChIKey: POMYQVTXPACGCR-PCUAPSFZSA-N
• XLogP: 0.92
• TPSA: 159.19 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-6-prop-2-enyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,6R)-6-prop-2-enyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 11071618) is [(2R,3S,6R)-6-prop-2-enyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,6R)-6-prop-2-enyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,6R)-6-prop-2-enyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is C=CC[C@@H]1C=C[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](COC(C)=O)O1.

What is the InChIKey of [(2R,3S,6R)-6-prop-2-enyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The InChIKey is POMYQVTXPACGCR-PCUAPSFZSA-N. The full InChI is InChI=1S/C25H34O13/c1-7-8-18-9-10-19(20(36-18)11-31-13(2)26)37-25-24(35-17(6)30)23(34-16(5)29)22(33-15(4)28)21(38-25)12-32-14(3)27/h7,9-10,18-25H,1,8,11-12H2,2-6H3/t18-,19+,20-,21-,22+,23+,24-,25-/m1/s1.

What are the key properties of [(2R,3S,6R)-6-prop-2-enyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

[(2R,3S,6R)-6-prop-2-enyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 542.53 g/mol, XLogP of 0.92, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,6R)-6-prop-2-enyl-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 11071618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).