methyl 2-[[6-[[4,5-dihydroxy-6-(methoxymethyl)-2-[(2-methoxy-2-oxoethoxy)methyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]acetate

C24H42O15 — CID 58331187

IUPACmethyl 2-[[6-[[4,5-dihydroxy-6-(methoxymethyl)-2-[(2-methoxy-2-oxoethoxy)methyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]acetate
SMILESCOCC1OC(COCC(=O)OC)C(COCC2OC(COCC(=O)OC)C(COC)C(O)C2O)C(O)C1O
InChIInChI=1S/C24H42O15/c1-31-5-13-15(8-36-11-19(25)33-3)39-18(24(30)21(13)27)10-35-6-14-16(9-37-12-20(26)34-4)38-17(7-32-2)23(29)22(14)28/h13-18,21-24,27-30H,5-12H2,1-4H3
InChIKeyZLHLCVCDTRKECB-UHFFFAOYSA-N
MW570.59 g/mol
LogP-3.11
Rot. Bonds16

About methyl 2-[[6-[[4,5-dihydroxy-6-(methoxymethyl)-2-[(2-methoxy-2-oxoethoxy)methyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]acetate

methyl 2-[[6-[[4,5-dihydroxy-6-(methoxymethyl)-2-[(2-methoxy-2-oxoethoxy)methyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]acetate (PubChem CID 58331187) has the molecular formula C24H42O15 and a molecular weight of 570.59 g/mol. Its IUPAC name is methyl 2-[[6-[[4,5-dihydroxy-6-(methoxymethyl)-2-[(2-methoxy-2-oxoethoxy)methyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-[[4,5-dihydroxy-6-(methoxymethyl)-2-[(2-methoxy-2-oxoethoxy)methyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]acetate
PubChem CID58331187
Molecular FormulaC24H42O15
Molecular Weight570.59 g/mol
Exact Mass570.25
IUPAC Namemethyl 2-[[6-[[4,5-dihydroxy-6-(methoxymethyl)-2-[(2-methoxy-2-oxoethoxy)methyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]acetate
SMILESCOCC1OC(COCC(=O)OC)C(COCC2OC(COCC(=O)OC)C(COC)C(O)C2O)C(O)C1O
InChIInChI=1S/C24H42O15/c1-31-5-13-15(8-36-11-19(25)33-3)39-18(24(30)21(13)27)10-35-6-14-16(9-37-12-20(26)34-4)38-17(7-32-2)23(29)22(14)28/h13-18,21-24,27-30H,5-12H2,1-4H3
InChIKeyZLHLCVCDTRKECB-UHFFFAOYSA-N
XLogP-3.11
TPSA198.13 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.59
LogP ≤ 5-3.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze methyl 2-[[6-[[4,5-dihydroxy-6-(methoxymethyl)-2-[(2-methoxy-2-oxoethoxy)methyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]acetate with MolForge

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Related Compounds

(2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol
CID 90899019
(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
(2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol;(2S,4R,5S)-2-[[(3S,4R,6S)-6-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol
CID 161244122
sodium 2-[[3-[[5-[[5-ethyl-3,4-dihydroxy-6-[[2-(methylamino)-2-oxoethoxy]methyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]methoxy]acetate
CID 59690878
(3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 155629886
1-[(3S,4R,6S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(methoxymethyl)-6-methyloxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4R,6S)-6-ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]propan-2-one
CID 70791633
(2R,4S,5S)-2-[[(3S,4S,6R)-6-[[(3S,4S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 122542967
2-[[6-[[2-(carboxymethoxymethyl)-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxan-2-yl]methoxy]acetic acid;1-hexadecylpyridin-1-ium;zinc
CID 158982746
3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol
CID 59069030
(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129087463
(2R,3S,4S,5S)-2-(chloromethyl)-5-(methoxymethyl)oxolane-3,4-diol
CID 131010758
(2R,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2R,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2R,4R,5S)-6-(hydroxymethyl)-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-2,3,4-triol
CID 160641799

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[[4,5-dihydroxy-6-(methoxymethyl)-2-[(2-methoxy-2-oxoethoxy)methyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]acetate?
The IUPAC name of methyl 2-[[6-[[4,5-dihydroxy-6-(methoxymethyl)-2-[(2-methoxy-2-oxoethoxy)methyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]acetate (CID 58331187) is methyl 2-[[6-[[4,5-dihydroxy-6-(methoxymethyl)-2-[(2-methoxy-2-oxoethoxy)methyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]acetate.
What is the SMILES notation for methyl 2-[[6-[[4,5-dihydroxy-6-(methoxymethyl)-2-[(2-methoxy-2-oxoethoxy)methyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]acetate?
The canonical SMILES for methyl 2-[[6-[[4,5-dihydroxy-6-(methoxymethyl)-2-[(2-methoxy-2-oxoethoxy)methyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]acetate is COCC1OC(COCC(=O)OC)C(COCC2OC(COCC(=O)OC)C(COC)C(O)C2O)C(O)C1O.
What is the InChIKey of methyl 2-[[6-[[4,5-dihydroxy-6-(methoxymethyl)-2-[(2-methoxy-2-oxoethoxy)methyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]acetate?
The InChIKey is ZLHLCVCDTRKECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O15/c1-31-5-13-15(8-36-11-19(25)33-3)39-18(24(30)21(13)27)10-35-6-14-16(9-37-12-20(26)34-4)38-17(7-32-2)23(29)22(14)28/h13-18,21-24,27-30H,5-12H2,1-4H3.
What are the key properties of methyl 2-[[6-[[4,5-dihydroxy-6-(methoxymethyl)-2-[(2-methoxy-2-oxoethoxy)methyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]acetate?
methyl 2-[[6-[[4,5-dihydroxy-6-(methoxymethyl)-2-[(2-methoxy-2-oxoethoxy)methyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]acetate has a molecular weight of 570.59 g/mol, XLogP of -3.11, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[[4,5-dihydroxy-6-(methoxymethyl)-2-[(2-methoxy-2-oxoethoxy)methyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxan-2-yl]methoxy]acetate is sourced from PubChem (CID 58331187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).