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

C23H40O10 — CID 139249807

IUPAC[(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
SMILESCOC1(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=O)C1
InChIInChI=1S/C23H40O10/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/h14,16-20,24,27H,7-13H2,1-6H3/t16-,17+,18-,19+,20-,23-/m0/s1
InChIKeyKAZYHPSDQWHPPW-DXXALPQUSA-N
MW476.56 g/mol
LogP1.34
Rot. Bonds11

About [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-formyl-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-formyl-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate (PubChem CID 139249807) has the molecular formula C23H40O10 and a molecular weight of 476.56 g/mol. Its IUPAC name is [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-formyl-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-formyl-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
PubChem CID139249807
Molecular FormulaC23H40O10
Molecular Weight476.56 g/mol
Exact Mass476.26
IUPAC Name[(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
SMILESCOC1(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=O)C1
InChIInChI=1S/C23H40O10/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/h14,16-20,24,27H,7-13H2,1-6H3/t16-,17+,18-,19+,20-,23-/m0/s1
InChIKeyKAZYHPSDQWHPPW-DXXALPQUSA-N
XLogP1.34
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate with MolForge

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Related Compounds

methyl (2R,3S)-4-[(2S,4S,5S)-6-[(3R)-3-hydroxy-2-methyl-5-oxopentan-2-yl]-4,6-dimethoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 60127728
methyl (2S,3R)-4-[(2R,4R,5R)-6-[(3S)-3-hydroxy-2-methyl-5-oxopentan-2-yl]-4,6-dimethoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 60127740
2-[(3,4-dihydroxy-5,6-dimethyloxan-2-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 70645495
methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-(2,2-dimethylnonoxy)-4,5-dihydroxyoxane-2-carboxylate
CID 90352942
[(2S,4S,5S)-2-(2,2-dimethylpropyl)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate
CID 118909426
6-[2-(2-Hydroxypropan-2-yloxy)-7,9-dimethylundecyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 123291310
[5,7-Dihydroxy-4,4,6,6,8-pentamethyl-3-(2-methylpropanoyloxy)-2-oxononan-3-yl] 2-methylpropanoate
CID 141234966
(1R,12R,17S)-3-ethyl-7-hydroxy-6,8,10,12,15,15,17-heptamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecane-2,5-dione
CID 142203936
(4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 144843584
(2R,4R,5R)-2-[[(3R,4R,6R)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 158162333
(2R,4R,5R)-2-[[(3R,4R,6R)-6-tert-butyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 158188742
6-(3-Deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutan-2-yloxy)oxane-2-carboxylic acid
CID 158313096

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-formyl-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-formyl-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate (CID 139249807) is [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-formyl-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-formyl-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-formyl-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=O)C1.
What is the InChIKey of [(2S,4S,6R)-6-[(2S)-2,4-dihydroxybutyl]-2-[[(2S,6R)-6-formyl-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate?
The InChIKey is KAZYHPSDQWHPPW-DXXALPQUSA-N. The full InChI is InChI=1S/C23H40O10/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/h14,16-20,24,27H,7-13H2,1-6H3/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-formyl-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-formyl-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate has a molecular weight of 476.56 g/mol, XLogP of 1.34, 11 rotatable bonds, 2 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-formyl-4,4-dimethoxyoxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate is sourced from PubChem (CID 139249807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).