2-[[3-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[4-(ethoxymethyl)-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(2-hydroxypropoxymethyl)-5-methyloxane-3,4-diol

C38H70O20 — CID 164806302

IUPAC2-[[3-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[4-(ethoxymethyl)-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(2-hydroxypropoxymethyl)-5-methyloxane-3,4-diol
SMILESCCOCC1CC(CO)C(COCC2OC(COC3OC(COCC(C)O)C(C)C(O)C3O)C(COCC3OC(CO)C(COC)C(O)C3O)C(O)C2O)C(O)C1O
InChIInChI=1S/C38H70O20/c1-5-51-10-21-6-20(7-39)22(32(44)31(21)43)12-53-16-29-36(48)34(46)24(13-54-15-28-35(47)33(45)23(11-50-4)25(8-40)56-28)27(57-29)17-55-38-37(49)30(42)19(3)26(58-38)14-52-9-18(2)41/h18-49H,5-17H2,1-4H3
InChIKeyRGKOUQZFNLIABT-UHFFFAOYSA-N
MW846.96 g/mol
LogP-4.63
Rot. Bonds22

About 2-[[3-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[4-(ethoxymethyl)-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(2-hydroxypropoxymethyl)-5-methyloxane-3,4-diol

2-[[3-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[4-(ethoxymethyl)-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(2-hydroxypropoxymethyl)-5-methyloxane-3,4-diol (PubChem CID 164806302) has the molecular formula C38H70O20 and a molecular weight of 846.96 g/mol. Its IUPAC name is 2-[[3-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[4-(ethoxymethyl)-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(2-hydroxypropoxymethyl)-5-methyloxane-3,4-diol.

Molecular Properties

Compound Name2-[[3-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[4-(ethoxymethyl)-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(2-hydroxypropoxymethyl)-5-methyloxane-3,4-diol
PubChem CID164806302
Molecular FormulaC38H70O20
Molecular Weight846.96 g/mol
Exact Mass846.45
IUPAC Name2-[[3-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[4-(ethoxymethyl)-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(2-hydroxypropoxymethyl)-5-methyloxane-3,4-diol
SMILESCCOCC1CC(CO)C(COCC2OC(COC3OC(COCC(C)O)C(C)C(O)C3O)C(COCC3OC(CO)C(COC)C(O)C3O)C(O)C2O)C(O)C1O
InChIInChI=1S/C38H70O20/c1-5-51-10-21-6-20(7-39)22(32(44)31(21)43)12-53-16-29-36(48)34(46)24(13-54-15-28-35(47)33(45)23(11-50-4)25(8-40)56-28)27(57-29)17-55-38-37(49)30(42)19(3)26(58-38)14-52-9-18(2)41/h18-49H,5-17H2,1-4H3
InChIKeyRGKOUQZFNLIABT-UHFFFAOYSA-N
XLogP-4.63
TPSA305.60 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.96
LogP ≤ 5-4.63
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Analyze 2-[[3-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[4-(ethoxymethyl)-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(2-hydroxypropoxymethyl)-5-methyloxane-3,4-diol with MolForge

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Launch Full Analysis

Related Compounds

[2-[[6-[[3,5-dihydroxy-2-(methoxymethyl)-6-methyloxan-4-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-5-[[4-ethyl-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-6-(hydroxymethyl)-3-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]methoxy]oxan-4-yl]methyl 2,3-dihydroxypropyl hydroxy phosphite
CID 89296919
(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
(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
2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol
CID 118881677
5-ethyl-6-(2-hydroxypropoxymethyl)-2-methoxyoxane-3,4-diol
CID 153475297
(2R,3R,5R)-2-[[(3R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58183858
4-[[4-[[5-[[5-[[5-[[6-(2-ethyl-2-methylpentyl)-3-hydroxy-4,5-didehydro-3,6-dihydro-2H-pyran-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydroxycyclohex-3-en-1-yl]methoxymethyl]-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxymethyl]-5-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 89290154
(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,3S,4S,5R)-2-(ethoxymethyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44538123
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S)-2-hydroxypropoxy]oxane-3,4,5-triol
CID 175158371
(2S)-2-ethoxy-5-ethyl-6-(hydroxymethyl)oxane-3,4-diol
CID 174085812

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[4-(ethoxymethyl)-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(2-hydroxypropoxymethyl)-5-methyloxane-3,4-diol?
The IUPAC name of 2-[[3-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[4-(ethoxymethyl)-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(2-hydroxypropoxymethyl)-5-methyloxane-3,4-diol (CID 164806302) is 2-[[3-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[4-(ethoxymethyl)-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(2-hydroxypropoxymethyl)-5-methyloxane-3,4-diol.
What is the SMILES notation for 2-[[3-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[4-(ethoxymethyl)-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(2-hydroxypropoxymethyl)-5-methyloxane-3,4-diol?
The canonical SMILES for 2-[[3-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[4-(ethoxymethyl)-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(2-hydroxypropoxymethyl)-5-methyloxane-3,4-diol is CCOCC1CC(CO)C(COCC2OC(COC3OC(COCC(C)O)C(C)C(O)C3O)C(COCC3OC(CO)C(COC)C(O)C3O)C(O)C2O)C(O)C1O.
What is the InChIKey of 2-[[3-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[4-(ethoxymethyl)-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(2-hydroxypropoxymethyl)-5-methyloxane-3,4-diol?
The InChIKey is RGKOUQZFNLIABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70O20/c1-5-51-10-21-6-20(7-39)22(32(44)31(21)43)12-53-16-29-36(48)34(46)24(13-54-15-28-35(47)33(45)23(11-50-4)25(8-40)56-28)27(57-29)17-55-38-37(49)30(42)19(3)26(58-38)14-52-9-18(2)41/h18-49H,5-17H2,1-4H3.
What are the key properties of 2-[[3-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[4-(ethoxymethyl)-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(2-hydroxypropoxymethyl)-5-methyloxane-3,4-diol?
2-[[3-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[4-(ethoxymethyl)-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(2-hydroxypropoxymethyl)-5-methyloxane-3,4-diol has a molecular weight of 846.96 g/mol, XLogP of -4.63, 22 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[4-(ethoxymethyl)-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(2-hydroxypropoxymethyl)-5-methyloxane-3,4-diol is sourced from PubChem (CID 164806302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).