2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-hydroxy-2-methylhexan-3-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol

C20H38O11 — CID 163852043

IUPAC2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-hydroxy-2-methylhexan-3-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol
SMILESCCCC(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(C)C(O)C1O)C(C)(C)O
InChIInChI=1S/C20H38O11/c1-5-6-12(20(3,4)27)30-19-17(15(25)14(24)11(8-22)29-19)31-18-16(26)13(23)9(2)10(7-21)28-18/h9-19,21-27H,5-8H2,1-4H3
InChIKeyNMOYDXVLWNZSJS-UHFFFAOYSA-N
MW454.51 g/mol
LogP-2.16
Rot. Bonds9

About 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-hydroxy-2-methylhexan-3-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-hydroxy-2-methylhexan-3-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol (PubChem CID 163852043) has the molecular formula C20H38O11 and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-hydroxy-2-methylhexan-3-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol.

Molecular Properties

Compound Name2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-hydroxy-2-methylhexan-3-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol
PubChem CID163852043
Molecular FormulaC20H38O11
Molecular Weight454.51 g/mol
Exact Mass454.24
IUPAC Name2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-hydroxy-2-methylhexan-3-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol
SMILESCCCC(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(C)C(O)C1O)C(C)(C)O
InChIInChI=1S/C20H38O11/c1-5-6-12(20(3,4)27)30-19-17(15(25)14(24)11(8-22)29-19)31-18-16(26)13(23)9(2)10(7-21)28-18/h9-19,21-27H,5-8H2,1-4H3
InChIKeyNMOYDXVLWNZSJS-UHFFFAOYSA-N
XLogP-2.16
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500454.51
LogP ≤ 5-2.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-hydroxy-2-methylhexan-3-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol with MolForge

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Related Compounds

2-[[3,4-dihydroxy-6-(2-hydroxy-2-methylpentan-3-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 155214940
2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122533642
(2S,3S,5S)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 131971000
(2R,3R,4S,5R,6S)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162846206
2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162914575
(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91859797
(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90658168
6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 54385408
(1S,2R,4R,5S)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 162937469
(2S,4R,5S)-2-[(2R,3S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89449179
2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;propan-1-ol
CID 174826743
(3R,4S,5R,6S)-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,3,4-triol
CID 91852061

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-hydroxy-2-methylhexan-3-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol?
The IUPAC name of 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-hydroxy-2-methylhexan-3-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol (CID 163852043) is 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-hydroxy-2-methylhexan-3-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol.
What is the SMILES notation for 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-hydroxy-2-methylhexan-3-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol?
The canonical SMILES for 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-hydroxy-2-methylhexan-3-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol is CCCC(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(C)C(O)C1O)C(C)(C)O.
What is the InChIKey of 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-hydroxy-2-methylhexan-3-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol?
The InChIKey is NMOYDXVLWNZSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O11/c1-5-6-12(20(3,4)27)30-19-17(15(25)14(24)11(8-22)29-19)31-18-16(26)13(23)9(2)10(7-21)28-18/h9-19,21-27H,5-8H2,1-4H3.
What are the key properties of 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-hydroxy-2-methylhexan-3-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol?
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-hydroxy-2-methylhexan-3-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol has a molecular weight of 454.51 g/mol, XLogP of -2.16, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-hydroxy-2-methylhexan-3-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol is sourced from PubChem (CID 163852043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).