2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid

C12H22O7 — CID 59041473

IUPAC2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid
SMILESCOC1[C@H](OC)OC(COCC(=O)O)[C@H](C)[C@@H]1OC
InChIInChI=1S/C12H22O7/c1-7-8(5-18-6-9(13)14)19-12(17-4)11(16-3)10(7)15-2/h7-8,10-12H,5-6H2,1-4H3,(H,13,14)/t7-,8?,10-,11?,12+/m0/s1
InChIKeyNXYAEHNDGZFVPV-UXXCZCNASA-N
MW278.30 g/mol
LogP0.12
Rot. Bonds7

About 2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid

2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid (PubChem CID 59041473) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid
PubChem CID59041473
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid
SMILESCOC1[C@H](OC)OC(COCC(=O)O)[C@H](C)[C@@H]1OC
InChIInChI=1S/C12H22O7/c1-7-8(5-18-6-9(13)14)19-12(17-4)11(16-3)10(7)15-2/h7-8,10-12H,5-6H2,1-4H3,(H,13,14)/t7-,8?,10-,11?,12+/m0/s1
InChIKeyNXYAEHNDGZFVPV-UXXCZCNASA-N
XLogP0.12
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid with MolForge

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Related Compounds

(2R,4S,5R)-2,3,4-trimethoxy-6-(methoxymethyl)-5-methyloxane
CID 176646378
sodium [(2S,4R,5R,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate
CID 71317197
sodium [(3S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate
CID 118855964
2,3-dimethoxy-6-(methoxymethyl)-5-methyloxan-4-ol
CID 76704011
[(2R,3R,4S,5S,6S)-5-acetyloxy-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-yl] acetate
CID 10912771
2-[[(2R,3S,4S,5R,6S)-2-(butoxymethyl)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid
CID 54506879
5-(2-hydroxyethoxy)-2-(2-hydroxyethoxymethyl)-6-methoxy-3-methyloxan-4-ol
CID 130303988
(2R,3R,4S,5S,6R)-2,3,4,5-tetramethoxy-6-(methoxymethyl)oxane
CID 12900878
2-[(E)-3-[[(3R,4S,6R)-4,5-bis[(E)-3-(carboxymethoxy)prop-2-enoxy]-3-ethyl-6-methoxyoxan-2-yl]methoxy]prop-1-enoxy]acetic acid
CID 153469187
2-[2-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]acetic acid
CID 167543539
(2R,3R,4S,5R,6S)-4,5,6-trimethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 14374475
(2R,3S,4S,5R,6R)-4,5,6-trimethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 10828905

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid (CID 59041473) is 2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid is COC1[C@H](OC)OC(COCC(=O)O)[C@H](C)[C@@H]1OC.
What is the InChIKey of 2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid?
The InChIKey is NXYAEHNDGZFVPV-UXXCZCNASA-N. The full InChI is InChI=1S/C12H22O7/c1-7-8(5-18-6-9(13)14)19-12(17-4)11(16-3)10(7)15-2/h7-8,10-12H,5-6H2,1-4H3,(H,13,14)/t7-,8?,10-,11?,12+/m0/s1.
What are the key properties of 2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid?
2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid has a molecular weight of 278.30 g/mol, XLogP of 0.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid is sourced from PubChem (CID 59041473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).