3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylate

C22H35O14- — CID 23397752

IUPAC3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylate
SMILESCOCC1OC(C(=O)[O-])C(COCC2OC(C(=O)OC)C(COC)C(OC(C)=O)C2O)C(OC)C1O
InChIInChI=1S/C22H36O14/c1-10(23)34-18-11(6-29-2)20(22(28)32-5)36-14(16(18)25)9-33-7-12-17(31-4)15(24)13(8-30-3)35-19(12)21(26)27/h11-20,24-25H,6-9H2,1-5H3,(H,26,27)/p-1
InChIKeyUAIZLJVXSDIHDK-UHFFFAOYSA-M
MW523.51 g/mol
LogP-3.35
Rot. Bonds12

About 3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylate

3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylate (PubChem CID 23397752) has the molecular formula C22H35O14- and a molecular weight of 523.51 g/mol. Its IUPAC name is 3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylate.

Molecular Properties

Compound Name3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylate
PubChem CID23397752
Molecular FormulaC22H35O14-
Molecular Weight523.51 g/mol
Exact Mass523.20
IUPAC Name3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylate
SMILESCOCC1OC(C(=O)[O-])C(COCC2OC(C(=O)OC)C(COC)C(OC(C)=O)C2O)C(OC)C1O
InChIInChI=1S/C22H36O14/c1-10(23)34-18-11(6-29-2)20(22(28)32-5)36-14(16(18)25)9-33-7-12-17(31-4)15(24)13(8-30-3)35-19(12)21(26)27/h11-20,24-25H,6-9H2,1-5H3,(H,26,27)/p-1
InChIKeyUAIZLJVXSDIHDK-UHFFFAOYSA-M
XLogP-3.35
TPSA188.57 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 5-3.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 25162920
[(2S,3R,4R,4aS,7R,8S,8aS)-8-acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (4S)-4-hydroxyoctanoate
CID 11711622
Kdo(a2-4)Kdo(a)-O-Pr
CID 72199994
Dihydro Mupirocin
CID 445603
(2R)-4-[(3R,4S,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl]oxy-2-hydroxy-2-methyl-4-oxobutanoic acid
CID 10349892
(2S)-4-[(3R,4S,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl]oxy-2-hydroxy-2-methyl-4-oxobutanoic acid
CID 44288167
(8-Acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl) 4-hydroxyoctanoate
CID 73069984
methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate
CID 162954139
Scleroketide B
CID 170990578
Mannosylrhamnosyl-galactose
CID 129689416
2-[2-[2-[2-(2-Ethyl-2,3,4,5,6-pentahydroxyhexanoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2-ethyl-2,3,4,5,6-pentahydroxyhexanoate
CID 87252601
(2R,4S,5R)-2,3-difluoro-4-hydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 147744933

Frequently Asked Questions

What is the IUPAC name of 3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylate?
The IUPAC name of 3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylate (CID 23397752) is 3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylate.
What is the SMILES notation for 3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylate?
The canonical SMILES for 3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylate is COCC1OC(C(=O)[O-])C(COCC2OC(C(=O)OC)C(COC)C(OC(C)=O)C2O)C(OC)C1O.
What is the InChIKey of 3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylate?
The InChIKey is UAIZLJVXSDIHDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H36O14/c1-10(23)34-18-11(6-29-2)20(22(28)32-5)36-14(16(18)25)9-33-7-12-17(31-4)15(24)13(8-30-3)35-19(12)21(26)27/h11-20,24-25H,6-9H2,1-5H3,(H,26,27)/p-1.
What are the key properties of 3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylate?
3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylate has a molecular weight of 523.51 g/mol, XLogP of -3.35, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylate is sourced from PubChem (CID 23397752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).