(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

C16H25NO9 — CID 162968784

IUPAC(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
SMILESCO[C@@H]1[C@@H](OC)C[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)/C(=C/C#N)[C@@H]1O
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/h3,8-16,18-22H,5-6H2,1-2H3/b7-3-/t8-,9+,10+,11+,12-,13-,14-,15-,16+/m1/s1
InChIKeyKURSRHBVYUACKS-PBBKBUMASA-N
MW375.37 g/mol
LogP-2.58
Rot. Bonds5

About (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

(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 (PubChem CID 162968784) has the molecular formula C16H25NO9 and a molecular weight of 375.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162968784
Molecular FormulaC16H25NO9
Molecular Weight375.37 g/mol
Exact Mass375.15
IUPAC Name(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
SMILESCO[C@@H]1[C@@H](OC)C[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)/C(=C/C#N)[C@@H]1O
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/h3,8-16,18-22H,5-6H2,1-2H3/b7-3-/t8-,9+,10+,11+,12-,13-,14-,15-,16+/m1/s1
InChIKeyKURSRHBVYUACKS-PBBKBUMASA-N
XLogP-2.58
TPSA161.86 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 5-2.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,3S,5R)-2-benzoyloxy-4-(cyanomethylidene)-3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] benzoate
CID 162967317
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
[6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate
CID 74423511
[(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate
CID 25058984
[(2R,3R,4S,5S,6R)-2-[(1R,3S,4R,5S)-2-(cyanomethylidene)-3,4-dihydroxy-5-methoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162924760
[(1S,2S,3S,4Z,5R)-4-(cyanomethylidene)-2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] benzoate
CID 101423975
(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
2-[(4R,5S,6S)-4,5-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile
CID 91884811
(2E)-2-[(6S)-4,5-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile
CID 46940375
(2E)-2-[(4S,5S,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile
CID 124932700
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1[C@@H](OC)C[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)/C(=C/C#N)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is KURSRHBVYUACKS-PBBKBUMASA-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/h3,8-16,18-22H,5-6H2,1-2H3/b7-3-/t8-,9+,10+,11+,12-,13-,14-,15-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 375.37 g/mol, XLogP of -2.58, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162968784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).