2-[2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]acetonitrile

C16H25NO9 — CID 101234160

IUPAC2-[2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]acetonitrile
SMILESCOC1CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CC#N)=C(O)C1OC
InChIInChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h8-10,12-16,18-22H,3,5-6H2,1-2H3/t8?,9?,10-,12-,13+,14-,15?,16-/m1/s1
InChIKeyYFWQJGZYWHRCJF-LSYQBWBXSA-N
MW375.37 g/mol
LogP-1.67
Rot. Bonds6

About 2-[2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]acetonitrile

2-[2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]acetonitrile (PubChem CID 101234160) has the molecular formula C16H25NO9 and a molecular weight of 375.37 g/mol. Its IUPAC name is 2-[2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]acetonitrile
PubChem CID101234160
Molecular FormulaC16H25NO9
Molecular Weight375.37 g/mol
Exact Mass375.15
IUPAC Name2-[2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]acetonitrile
SMILESCOC1CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CC#N)=C(O)C1OC
InChIInChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h8-10,12-16,18-22H,3,5-6H2,1-2H3/t8?,9?,10-,12-,13+,14-,15?,16-/m1/s1
InChIKeyYFWQJGZYWHRCJF-LSYQBWBXSA-N
XLogP-1.67
TPSA161.86 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 5-1.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]acetonitrile with MolForge

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Related Compounds

(2E)-2-[(2S,3S,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
CID 162968784
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;dihydrate
CID 53393673
(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
(2S,3S,4R,5S,6S)-2-[(2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163050257
(2S,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 93233211
(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10098104
(2R,3R,4S,5S,6R)-2-[(3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59360925
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134402876
(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124789581
(2R,5S)-2-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71132378
(2R,3S,4S,5S,6R)-2-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102602594
(2S,4S,5R)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 158464643

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]acetonitrile?
The IUPAC name of 2-[2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]acetonitrile (CID 101234160) is 2-[2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]acetonitrile?
The canonical SMILES for 2-[2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]acetonitrile is COC1CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CC#N)=C(O)C1OC.
What is the InChIKey of 2-[2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]acetonitrile?
The InChIKey is YFWQJGZYWHRCJF-LSYQBWBXSA-N. The full InChI is InChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h8-10,12-16,18-22H,3,5-6H2,1-2H3/t8?,9?,10-,12-,13+,14-,15?,16-/m1/s1.
What are the key properties of 2-[2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]acetonitrile?
2-[2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]acetonitrile has a molecular weight of 375.37 g/mol, XLogP of -1.67, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]acetonitrile is sourced from PubChem (CID 101234160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).