4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(methylamino)oxan-2-yl]oxy-6-methoxyoxane-2-carboxylic acid

C15H27NO11 — CID 90452431

IUPAC4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(methylamino)oxan-2-yl]oxy-6-methoxyoxane-2-carboxylic acid
SMILESCNC1C(OC2C(C(=O)O)OC(OC)C(O)C2O)OC(CO)C(O)C1OC
InChIInChI=1S/C15H27NO11/c1-16-6-10(23-2)7(18)5(4-17)25-14(6)26-11-8(19)9(20)15(24-3)27-12(11)13(21)22/h5-12,14-20H,4H2,1-3H3,(H,21,22)
InChIKeyWPLFSNZEQODRDY-UHFFFAOYSA-N
MW397.38 g/mol
LogP-3.77
Rot. Bonds7

About 4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(methylamino)oxan-2-yl]oxy-6-methoxyoxane-2-carboxylic acid

4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(methylamino)oxan-2-yl]oxy-6-methoxyoxane-2-carboxylic acid (PubChem CID 90452431) has the molecular formula C15H27NO11 and a molecular weight of 397.38 g/mol. Its IUPAC name is 4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(methylamino)oxan-2-yl]oxy-6-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(methylamino)oxan-2-yl]oxy-6-methoxyoxane-2-carboxylic acid
PubChem CID90452431
Molecular FormulaC15H27NO11
Molecular Weight397.38 g/mol
Exact Mass397.16
IUPAC Name4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(methylamino)oxan-2-yl]oxy-6-methoxyoxane-2-carboxylic acid
SMILESCNC1C(OC2C(C(=O)O)OC(OC)C(O)C2O)OC(CO)C(O)C1OC
InChIInChI=1S/C15H27NO11/c1-16-6-10(23-2)7(18)5(4-17)25-14(6)26-11-8(19)9(20)15(24-3)27-12(11)13(21)22/h5-12,14-20H,4H2,1-3H3,(H,21,22)
InChIKeyWPLFSNZEQODRDY-UHFFFAOYSA-N
XLogP-3.77
TPSA176.40 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500397.38
LogP ≤ 5-3.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(methylamino)oxan-2-yl]oxy-6-methoxyoxane-2-carboxylic acid with MolForge

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Related Compounds

3-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 130340792
(3S)-6-[(3R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 163831535
sodium (3S)-3-[(2S,4R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylate
CID 59435948
(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 91862360
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 118705306
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 10176047
(2S,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 156618365
6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 14389189
(2S,3S,4S,5R,6R)-6-[(2S,3R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 24759
(2R,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6S)-3-acetamido-2-[(2R,3S,4R,5S,6R)-6-[(3S,4R,5S,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 44630032
(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid
CID 91860349
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 156614441

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(methylamino)oxan-2-yl]oxy-6-methoxyoxane-2-carboxylic acid?
The IUPAC name of 4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(methylamino)oxan-2-yl]oxy-6-methoxyoxane-2-carboxylic acid (CID 90452431) is 4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(methylamino)oxan-2-yl]oxy-6-methoxyoxane-2-carboxylic acid.
What is the SMILES notation for 4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(methylamino)oxan-2-yl]oxy-6-methoxyoxane-2-carboxylic acid?
The canonical SMILES for 4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(methylamino)oxan-2-yl]oxy-6-methoxyoxane-2-carboxylic acid is CNC1C(OC2C(C(=O)O)OC(OC)C(O)C2O)OC(CO)C(O)C1OC.
What is the InChIKey of 4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(methylamino)oxan-2-yl]oxy-6-methoxyoxane-2-carboxylic acid?
The InChIKey is WPLFSNZEQODRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO11/c1-16-6-10(23-2)7(18)5(4-17)25-14(6)26-11-8(19)9(20)15(24-3)27-12(11)13(21)22/h5-12,14-20H,4H2,1-3H3,(H,21,22).
What are the key properties of 4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(methylamino)oxan-2-yl]oxy-6-methoxyoxane-2-carboxylic acid?
4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(methylamino)oxan-2-yl]oxy-6-methoxyoxane-2-carboxylic acid has a molecular weight of 397.38 g/mol, XLogP of -3.77, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(methylamino)oxan-2-yl]oxy-6-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 90452431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).