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

C24H32O14 — CID 11038858

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

[(2R,3S,6S)-3-acetyloxy-6-[(3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 11038858) has the molecular formula C24H32O14 and a molecular weight of 544.51 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-[(3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,6S)-3-acetyloxy-6-[(3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• PubChem CID: 11038858
• Molecular Formula: C24H32O14
• Molecular Weight: 544.51 g/mol
• Exact Mass: 544.18
• IUPAC Name: [(2R,3S,6S)-3-acetyloxy-6-[(3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1OC(OC(C)=O)[C@H]([C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C24H32O14/c1-11(25)31-9-19-17(33-13(3)27)7-8-18(37-19)21-23(35-15(5)29)22(34-14(4)28)20(10-32-12(2)26)38-24(21)36-16(6)30/h7-8,17-24H,9-10H2,1-6H3/t17-,18-,19+,20+,21+,22+,23+,24?/m0/s1
• InChIKey: GYHDLQWHVHJGME-FFKFMEOQSA-N
• XLogP: 0.14
• TPSA: 176.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.51
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[(3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 11038858) is [(2R,3S,6S)-3-acetyloxy-6-[(3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-[(3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OC(C)=O)[C@H]([C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is GYHDLQWHVHJGME-FFKFMEOQSA-N. The full InChI is InChI=1S/C24H32O14/c1-11(25)31-9-19-17(33-13(3)27)7-8-18(37-19)21-23(35-15(5)29)22(34-14(4)28)20(10-32-12(2)26)38-24(21)36-16(6)30/h7-8,17-24H,9-10H2,1-6H3/t17-,18-,19+,20+,21+,22+,23+,24?/m0/s1.

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

[(2R,3S,6S)-3-acetyloxy-6-[(3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 544.51 g/mol, XLogP of 0.14, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,6S)-3-acetyloxy-6-[(3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 11038858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).