2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile

C16H27NO10 — CID 162929855

IUPAC2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile
SMILESCCC(C)(C#N)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O
InChIInChI=1S/C16H27NO10/c1-3-15(2,5-17)27-13-11(21)10(20)9(19)8(26-13)4-24-14-12(22)16(23,6-18)7-25-14/h8-14,18-23H,3-4,6-7H2,1-2H3
InChIKeyMTXHSRQBZHUBTP-UHFFFAOYSA-N
MW393.39 g/mol
LogP-3.04
Rot. Bonds7

About 2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile

2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile (PubChem CID 162929855) has the molecular formula C16H27NO10 and a molecular weight of 393.39 g/mol. Its IUPAC name is 2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile.

Molecular Properties

Compound Name2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile
PubChem CID162929855
Molecular FormulaC16H27NO10
Molecular Weight393.39 g/mol
Exact Mass393.16
IUPAC Name2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile
SMILESCCC(C)(C#N)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O
InChIInChI=1S/C16H27NO10/c1-3-15(2,5-17)27-13-11(21)10(20)9(19)8(26-13)4-24-14-12(22)16(23,6-18)7-25-14/h8-14,18-23H,3-4,6-7H2,1-2H3
InChIKeyMTXHSRQBZHUBTP-UHFFFAOYSA-N
XLogP-3.04
TPSA182.09 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500393.39
LogP ≤ 5-3.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile
CID 90658336
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 637312
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 101252067
2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methylbutanenitrile
CID 75528793
(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3R)-3-ethyl-4-hydroxy-4-methylpentoxy]oxane-3,4,5-triol
CID 38358315
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-methylpent-3-enoxy)oxane-3,4,5-triol
CID 10596789
2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-3-(hydroxymethyl)-4-methylpentoxy]oxane-3,4,5-triol
CID 72683307
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(4-methoxyphenyl)methoxy]oxane-3,4,5-triol
CID 102287979
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxane-3,4,5-triol
CID 102143059
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxane-3,4,5-triol
CID 162881618
(2R,3S,4R,5R,6S)-2-[2-[(2R,4aS,6S,7S,8aS)-6-[(2S,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162895565
(2R,3S,4R,5R,6S)-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxyphenoxy)oxane-3,4,5-triol
CID 23304284

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile?
The IUPAC name of 2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile (CID 162929855) is 2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile.
What is the SMILES notation for 2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile?
The canonical SMILES for 2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile is CCC(C)(C#N)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O.
What is the InChIKey of 2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile?
The InChIKey is MTXHSRQBZHUBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO10/c1-3-15(2,5-17)27-13-11(21)10(20)9(19)8(26-13)4-24-14-12(22)16(23,6-18)7-25-14/h8-14,18-23H,3-4,6-7H2,1-2H3.
What are the key properties of 2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile?
2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile has a molecular weight of 393.39 g/mol, XLogP of -3.04, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile is sourced from PubChem (CID 162929855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).