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

C22H36O14 — CID 23397753

IUPAC3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylic acid
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)
InChIKeyUAIZLJVXSDIHDK-UHFFFAOYSA-N
MW524.52 g/mol
LogP-2.01
Rot. Bonds12

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

3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylic acid (PubChem CID 23397753) has the molecular formula C22H36O14 and a molecular weight of 524.52 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-carboxylic acid.

Molecular Properties

Compound Name3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylic acid
PubChem CID23397753
Molecular FormulaC22H36O14
Molecular Weight524.52 g/mol
Exact Mass524.21
IUPAC Name3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylic acid
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)
InChIKeyUAIZLJVXSDIHDK-UHFFFAOYSA-N
XLogP-2.01
TPSA185.74 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 5-2.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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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-carboxylic acid?
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-carboxylic acid (CID 23397753) is 3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylic acid.
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-carboxylic acid?
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-carboxylic acid 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-carboxylic acid?
The InChIKey is UAIZLJVXSDIHDK-UHFFFAOYSA-N. 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).
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-carboxylic acid?
3-[[4-acetyloxy-3-hydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-5-hydroxy-4-methoxy-6-(methoxymethyl)oxane-2-carboxylic acid has a molecular weight of 524.52 g/mol, XLogP of -2.01, 12 rotatable bonds, 3 hydrogen bond donors, and 13 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-carboxylic acid is sourced from PubChem (CID 23397753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).