2-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile

C18H20N2O8 — CID 147428342

IUPAC2-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile
SMILESCOC(=C(C#N)C#N)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1
InChIInChI=1S/C18H20N2O8/c1-25-12-5-9(17(26-2)10(6-19)7-20)3-4-11(12)27-18-16(24)15(23)14(22)13(8-21)28-18/h3-5,13-16,18,21-24H,8H2,1-2H3
InChIKeyDTVIGCXEYOUWKA-UHFFFAOYSA-N
MW392.36 g/mol
LogP-0.72
Rot. Bonds6

About 2-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile

2-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile (PubChem CID 147428342) has the molecular formula C18H20N2O8 and a molecular weight of 392.36 g/mol. Its IUPAC name is 2-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile
PubChem CID147428342
Molecular FormulaC18H20N2O8
Molecular Weight392.36 g/mol
Exact Mass392.12
IUPAC Name2-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile
SMILESCOC(=C(C#N)C#N)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1
InChIInChI=1S/C18H20N2O8/c1-25-12-5-9(17(26-2)10(6-19)7-20)3-4-11(12)27-18-16(24)15(23)14(22)13(8-21)28-18/h3-5,13-16,18,21-24H,8H2,1-2H3
InChIKeyDTVIGCXEYOUWKA-UHFFFAOYSA-N
XLogP-0.72
TPSA165.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 67742033
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337
1-[3-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 928796
2-[[2-ethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-methoxymethylidene]propanedinitrile
CID 163995247
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
(3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11695369
2-(hydroxymethyl)-6-[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-3,4,5-triol
CID 59330763
2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489

Frequently Asked Questions

What is the IUPAC name of 2-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile (CID 147428342) is 2-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile is COC(=C(C#N)C#N)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1.
What is the InChIKey of 2-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile?
The InChIKey is DTVIGCXEYOUWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O8/c1-25-12-5-9(17(26-2)10(6-19)7-20)3-4-11(12)27-18-16(24)15(23)14(22)13(8-21)28-18/h3-5,13-16,18,21-24H,8H2,1-2H3.
What are the key properties of 2-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile?
2-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile has a molecular weight of 392.36 g/mol, XLogP of -0.72, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile is sourced from PubChem (CID 147428342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).