(3S,5R,6S)-6-[[(2R,3S,6S)-2-carboxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxane-2-carboxylic acid

C18H30O13 — CID 118296885

IUPAC(3S,5R,6S)-6-[[(2R,3S,6S)-2-carboxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxane-2-carboxylic acid
SMILESCOC[C@@H]1C(C(=O)O)O[C@@H](COC[C@H]2C(O)C(O)[C@H](COC)O[C@H]2C(=O)O)[C@H](O)C1O
InChIInChI=1S/C18H30O13/c1-27-3-7-11(19)14(22)10(31-15(7)17(23)24)6-29-4-8-12(20)13(21)9(5-28-2)30-16(8)18(25)26/h7-16,19-22H,3-6H2,1-2H3,(H,23,24)(H,25,26)/t7-,8-,9-,10-,11?,12?,13?,14-,15?,16+/m0/s1
InChIKeyZRGLZBUOSZIIHW-MSISQENOSA-N
MW454.43 g/mol
LogP-3.32
Rot. Bonds10

About (3S,5R,6S)-6-[[(2R,3S,6S)-2-carboxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxane-2-carboxylic acid

(3S,5R,6S)-6-[[(2R,3S,6S)-2-carboxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxane-2-carboxylic acid (PubChem CID 118296885) has the molecular formula C18H30O13 and a molecular weight of 454.43 g/mol. Its IUPAC name is (3S,5R,6S)-6-[[(2R,3S,6S)-2-carboxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,5R,6S)-6-[[(2R,3S,6S)-2-carboxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxane-2-carboxylic acid
PubChem CID118296885
Molecular FormulaC18H30O13
Molecular Weight454.43 g/mol
Exact Mass454.17
IUPAC Name(3S,5R,6S)-6-[[(2R,3S,6S)-2-carboxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxane-2-carboxylic acid
SMILESCOC[C@@H]1C(C(=O)O)O[C@@H](COC[C@H]2C(O)C(O)[C@H](COC)O[C@H]2C(=O)O)[C@H](O)C1O
InChIInChI=1S/C18H30O13/c1-27-3-7-11(19)14(22)10(31-15(7)17(23)24)6-29-4-8-12(20)13(21)9(5-28-2)30-16(8)18(25)26/h7-16,19-22H,3-6H2,1-2H3,(H,23,24)(H,25,26)/t7-,8-,9-,10-,11?,12?,13?,14-,15?,16+/m0/s1
InChIKeyZRGLZBUOSZIIHW-MSISQENOSA-N
XLogP-3.32
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500454.43
LogP ≤ 5-3.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (3S,5R,6S)-6-[[(2R,3S,6S)-2-carboxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-6-[[(2R,3S,6S)-2-carboxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxane-2-carboxylic acid?
The IUPAC name of (3S,5R,6S)-6-[[(2R,3S,6S)-2-carboxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxane-2-carboxylic acid (CID 118296885) is (3S,5R,6S)-6-[[(2R,3S,6S)-2-carboxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxane-2-carboxylic acid.
What is the SMILES notation for (3S,5R,6S)-6-[[(2R,3S,6S)-2-carboxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxane-2-carboxylic acid?
The canonical SMILES for (3S,5R,6S)-6-[[(2R,3S,6S)-2-carboxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxane-2-carboxylic acid is COC[C@@H]1C(C(=O)O)O[C@@H](COC[C@H]2C(O)C(O)[C@H](COC)O[C@H]2C(=O)O)[C@H](O)C1O.
What is the InChIKey of (3S,5R,6S)-6-[[(2R,3S,6S)-2-carboxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxane-2-carboxylic acid?
The InChIKey is ZRGLZBUOSZIIHW-MSISQENOSA-N. The full InChI is InChI=1S/C18H30O13/c1-27-3-7-11(19)14(22)10(31-15(7)17(23)24)6-29-4-8-12(20)13(21)9(5-28-2)30-16(8)18(25)26/h7-16,19-22H,3-6H2,1-2H3,(H,23,24)(H,25,26)/t7-,8-,9-,10-,11?,12?,13?,14-,15?,16+/m0/s1.
What are the key properties of (3S,5R,6S)-6-[[(2R,3S,6S)-2-carboxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxane-2-carboxylic acid?
(3S,5R,6S)-6-[[(2R,3S,6S)-2-carboxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxane-2-carboxylic acid has a molecular weight of 454.43 g/mol, XLogP of -3.32, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-6-[[(2R,3S,6S)-2-carboxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxane-2-carboxylic acid is sourced from PubChem (CID 118296885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).