2-methoxyethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3-carboxylate

C24H30O10 — CID 91400947

IUPAC2-methoxyethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3-carboxylate
SMILESCOCCOC(=O)[C@]1(O)[C@@H](Oc2ccccc2Cc2ccc(OC)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H30O10/c1-30-11-12-32-22(28)24(29)21(27)20(26)19(14-25)34-23(24)33-18-6-4-3-5-16(18)13-15-7-9-17(31-2)10-8-15/h3-10,19-21,23,25-27,29H,11-14H2,1-2H3/t19-,20-,21+,23+,24+/m1/s1
InChIKeyHZTVRIQSFODEFM-LBQHQWNISA-N
MW478.49 g/mol
LogP0.02
Rot. Bonds10

About 2-methoxyethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3-carboxylate

2-methoxyethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3-carboxylate (PubChem CID 91400947) has the molecular formula C24H30O10 and a molecular weight of 478.49 g/mol. Its IUPAC name is 2-methoxyethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3-carboxylate
PubChem CID91400947
Molecular FormulaC24H30O10
Molecular Weight478.49 g/mol
Exact Mass478.18
IUPAC Name2-methoxyethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3-carboxylate
SMILESCOCCOC(=O)[C@]1(O)[C@@H](Oc2ccccc2Cc2ccc(OC)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H30O10/c1-30-11-12-32-22(28)24(29)21(27)20(26)19(14-25)34-23(24)33-18-6-4-3-5-16(18)13-15-7-9-17(31-2)10-8-15/h3-10,19-21,23,25-27,29H,11-14H2,1-2H3/t19-,20-,21+,23+,24+/m1/s1
InChIKeyHZTVRIQSFODEFM-LBQHQWNISA-N
XLogP0.02
TPSA144.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methoxyethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3-carboxylate with MolForge

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Related Compounds

(3S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3,4-diol
CID 170396579
ethyl [3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl carbonate
CID 22506569
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate
CID 91181002
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3-methyloxane-3,4,5-triol
CID 68989703
2-[2-[(4-methoxyphenyl)methyl]phenoxy]-6-methyloxane-3,4,5-triol
CID 70981169
[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-3-yl]-phenylmethanone
CID 69477950
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl] hexanoate
CID 69279595
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613
ethyl 3-[4-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]prop-2-enoate
CID 91195732
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]oxane-3,4,5-triol
CID 67460493
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]oxane-3,4,5-triol
CID 10181087

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3-carboxylate?
The IUPAC name of 2-methoxyethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3-carboxylate (CID 91400947) is 2-methoxyethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3-carboxylate?
The canonical SMILES for 2-methoxyethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3-carboxylate is COCCOC(=O)[C@]1(O)[C@@H](Oc2ccccc2Cc2ccc(OC)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-methoxyethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3-carboxylate?
The InChIKey is HZTVRIQSFODEFM-LBQHQWNISA-N. The full InChI is InChI=1S/C24H30O10/c1-30-11-12-32-22(28)24(29)21(27)20(26)19(14-25)34-23(24)33-18-6-4-3-5-16(18)13-15-7-9-17(31-2)10-8-15/h3-10,19-21,23,25-27,29H,11-14H2,1-2H3/t19-,20-,21+,23+,24+/m1/s1.
What are the key properties of 2-methoxyethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3-carboxylate?
2-methoxyethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3-carboxylate has a molecular weight of 478.49 g/mol, XLogP of 0.02, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3-carboxylate is sourced from PubChem (CID 91400947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).