2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol

C20H38O10 — CID 118881677

IUPAC2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol
SMILESCCCC1C(CO)OC(COCC2C(CO)OC(COCC)C(O)C2O)C(O)C1O
InChIInChI=1S/C20H38O10/c1-3-5-11-13(6-21)29-16(19(25)17(11)23)10-28-8-12-14(7-22)30-15(9-27-4-2)20(26)18(12)24/h11-26H,3-10H2,1-2H3
InChIKeyZDEWXVKJWZJPCS-UHFFFAOYSA-N
MW438.51 g/mol
LogP-1.97
Rot. Bonds11

About 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol

2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol (PubChem CID 118881677) has the molecular formula C20H38O10 and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol.

Molecular Properties

Compound Name2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol
PubChem CID118881677
Molecular FormulaC20H38O10
Molecular Weight438.51 g/mol
Exact Mass438.25
IUPAC Name2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol
SMILESCCCC1C(CO)OC(COCC2C(CO)OC(COCC)C(O)C2O)C(O)C1O
InChIInChI=1S/C20H38O10/c1-3-5-11-13(6-21)29-16(19(25)17(11)23)10-28-8-12-14(7-22)30-15(9-27-4-2)20(26)18(12)24/h11-26H,3-10H2,1-2H3
InChIKeyZDEWXVKJWZJPCS-UHFFFAOYSA-N
XLogP-1.97
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 5-1.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[6-[[6-[[6-[[6-[[6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-propyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol
CID 59515151
(2S,3S,4S,5R)-2-(ethoxymethyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44538123
(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
(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
(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
(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
(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-(ethoxymethyl)-4,5-dihydroxy-2-[[(2S)-2-hydroxy-3-[2-hydroxy-3-[2-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)propoxy]-3-[4-(4-methoxyphenyl)sulfonylphenoxy]propoxy]propoxy]propoxy]methyl]oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol
CID 118602035
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,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol
CID 22213643
2-[[2-[[2-(2-ethyl-2-methylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121404919
3-amino-2-[[5-amino-4-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxan-4-ol
CID 59069030

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol?
The IUPAC name of 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol (CID 118881677) is 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol.
What is the SMILES notation for 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol?
The canonical SMILES for 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol is CCCC1C(CO)OC(COCC2C(CO)OC(COCC)C(O)C2O)C(O)C1O.
What is the InChIKey of 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol?
The InChIKey is ZDEWXVKJWZJPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O10/c1-3-5-11-13(6-21)29-16(19(25)17(11)23)10-28-8-12-14(7-22)30-15(9-27-4-2)20(26)18(12)24/h11-26H,3-10H2,1-2H3.
What are the key properties of 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol?
2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol has a molecular weight of 438.51 g/mol, XLogP of -1.97, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol is sourced from PubChem (CID 118881677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).