[(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate

C24H44O11 — CID 101360101

About [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate

[(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate (PubChem CID 101360101) has the molecular formula C24H44O11 and a molecular weight of 508.61 g/mol. Its IUPAC name is [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
• PubChem CID: 101360101
• Molecular Formula: C24H44O11
• Molecular Weight: 508.61 g/mol
• Exact Mass: 508.29
• IUPAC Name: [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
• SMILES: COC1(OC)C[C@@H](C[C@]2(OC)O[C@H](C[C@@H](O)CCO)C[C@H](OC(C)=O)C2(C)C)O[C@@H]([C@@H](O)CO)C1
• InChI: InChI=1S/C24H44O11/c1-15(27)33-21-10-17(9-16(28)7-8-25)35-24(32-6,22(21,2)3)12-18-11-23(30-4,31-5)13-20(34-18)19(29)14-26/h16-21,25-26,28-29H,7-14H2,1-6H3/t16-,17+,18-,19-,20+,21-,24-/m0/s1
• InChIKey: FRFMJAXNYJNKCJ-ZIUGAWILSA-N
• XLogP: 0.49
• TPSA: 153.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.61
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate?

The IUPAC name of [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate (CID 101360101) is [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate.

What is the SMILES notation for [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate?

The canonical SMILES for [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate is COC1(OC)C[C@@H](C[C@]2(OC)O[C@H](C[C@@H](O)CCO)C[C@H](OC(C)=O)C2(C)C)O[C@@H]([C@@H](O)CO)C1.

What is the InChIKey of [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate?

The InChIKey is FRFMJAXNYJNKCJ-ZIUGAWILSA-N. The full InChI is InChI=1S/C24H44O11/c1-15(27)33-21-10-17(9-16(28)7-8-25)35-24(32-6,22(21,2)3)12-18-11-23(30-4,31-5)13-20(34-18)19(29)14-26/h16-21,25-26,28-29H,7-14H2,1-6H3/t16-,17+,18-,19-,20+,21-,24-/m0/s1.

What are the key properties of [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate?

[(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate has a molecular weight of 508.61 g/mol, XLogP of 0.49, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate is sourced from PubChem (CID 101360101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).