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

C23H42O10 — CID 101360100

IUPAC[(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-(hydroxymethyl)-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
SMILESCOC1(OC)C[C@H](CO)O[C@H](C[C@]2(OC)O[C@H](C[C@@H](O)CCO)C[C@H](OC(C)=O)C2(C)C)C1
InChIInChI=1S/C23H42O10/c1-15(26)31-20-10-17(9-16(27)7-8-24)33-23(30-6,21(20,2)3)13-18-11-22(28-4,29-5)12-19(14-25)32-18/h16-20,24-25,27H,7-14H2,1-6H3/t16-,17+,18-,19+,20-,23-/m0/s1
InChIKeyWDFZUVSQJHACOW-DXXALPQUSA-N
MW478.58 g/mol
LogP1.13
Rot. Bonds11

About [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-(hydroxymethyl)-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-(hydroxymethyl)-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate (PubChem CID 101360100) has the molecular formula C23H42O10 and a molecular weight of 478.58 g/mol. Its IUPAC name is [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-(hydroxymethyl)-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-(hydroxymethyl)-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
PubChem CID101360100
Molecular FormulaC23H42O10
Molecular Weight478.58 g/mol
Exact Mass478.28
IUPAC Name[(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-(hydroxymethyl)-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
SMILESCOC1(OC)C[C@H](CO)O[C@H](C[C@]2(OC)O[C@H](C[C@@H](O)CCO)C[C@H](OC(C)=O)C2(C)C)C1
InChIInChI=1S/C23H42O10/c1-15(26)31-20-10-17(9-16(27)7-8-24)33-23(30-6,21(20,2)3)13-18-11-22(28-4,29-5)12-19(14-25)32-18/h16-20,24-25,27H,7-14H2,1-6H3/t16-,17+,18-,19+,20-,23-/m0/s1
InChIKeyWDFZUVSQJHACOW-DXXALPQUSA-N
XLogP1.13
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-(hydroxymethyl)-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-(hydroxymethyl)-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate (CID 101360100) is [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate is COC1(OC)C[C@H](CO)O[C@H](C[C@]2(OC)O[C@H](C[C@@H](O)CCO)C[C@H](OC(C)=O)C2(C)C)C1.
What is the InChIKey of [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-(hydroxymethyl)-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate?
The InChIKey is WDFZUVSQJHACOW-DXXALPQUSA-N. The full InChI is InChI=1S/C23H42O10/c1-15(26)31-20-10-17(9-16(27)7-8-24)33-23(30-6,21(20,2)3)13-18-11-22(28-4,29-5)12-19(14-25)32-18/h16-20,24-25,27H,7-14H2,1-6H3/t16-,17+,18-,19+,20-,23-/m0/s1.
What are the key properties of [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-(hydroxymethyl)-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-(hydroxymethyl)-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate has a molecular weight of 478.58 g/mol, XLogP of 1.13, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-(hydroxymethyl)-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate is sourced from PubChem (CID 101360100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).