(E)-3-[4-[2-adamantylidene(methoxy)methyl]-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile

C34H39NO8 — CID 147795138

IUPAC(E)-3-[4-[2-adamantylidene(methoxy)methyl]-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1ccc(/C=C/C#N)c(OCc2ccc(O[C@@H]3OC(CO)[C@H](O)C(O)C3O)cc2)c1
InChIInChI=1S/C34H39NO8/c1-40-33(29-24-12-20-11-21(14-24)15-25(29)13-20)23-7-6-22(3-2-10-35)27(16-23)41-18-19-4-8-26(9-5-19)42-34-32(39)31(38)30(37)28(17-36)43-34/h2-9,16,20-21,24-25,28,30-32,34,36-39H,11-15,17-18H2,1H3/b3-2+,33-29-/t20?,21?,24?,25?,28?,30-,31?,32?,34+/m0/s1
InChIKeyHKKJELSAGWOADY-NSPXEAKVSA-N
MW589.69 g/mol
LogP3.79
Rot. Bonds9

About (E)-3-[4-[2-adamantylidene(methoxy)methyl]-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile

(E)-3-[4-[2-adamantylidene(methoxy)methyl]-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile (PubChem CID 147795138) has the molecular formula C34H39NO8 and a molecular weight of 589.69 g/mol. Its IUPAC name is (E)-3-[4-[2-adamantylidene(methoxy)methyl]-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[2-adamantylidene(methoxy)methyl]-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile
PubChem CID147795138
Molecular FormulaC34H39NO8
Molecular Weight589.69 g/mol
Exact Mass589.27
IUPAC Name(E)-3-[4-[2-adamantylidene(methoxy)methyl]-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1ccc(/C=C/C#N)c(OCc2ccc(O[C@@H]3OC(CO)[C@H](O)C(O)C3O)cc2)c1
InChIInChI=1S/C34H39NO8/c1-40-33(29-24-12-20-11-21(14-24)15-25(29)13-20)23-7-6-22(3-2-10-35)27(16-23)41-18-19-4-8-26(9-5-19)42-34-32(39)31(38)30(37)28(17-36)43-34/h2-9,16,20-21,24-25,28,30-32,34,36-39H,11-15,17-18H2,1H3/b3-2+,33-29-/t20?,21?,24?,25?,28?,30-,31?,32?,34+/m0/s1
InChIKeyHKKJELSAGWOADY-NSPXEAKVSA-N
XLogP3.79
TPSA141.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-adamantylidene(methoxy)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14836161
(E)-3-[3-chloro-4-[methoxy-(6-oxo-2-adamantylidene)methyl]-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoic acid
CID 177323880
1-[4-[[3-[2-adamantylidene(methoxy)methyl]-4-chloro-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]ethanone
CID 153174822
(3S,6S)-6-[4-[[3-[2-adamantylidene(methoxy)methyl]-6-[(E)-2-carboxyethenyl]-2-chlorophenoxy]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 176977167
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
2-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile
CID 147428342
(E)-4-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]-1-hydroxybut-3-en-2-one
CID 153433278
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
4-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile
CID 10200078
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
CID 90002408
(1Z)-N-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarboximidoyl chloride
CID 25030439

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-adamantylidene(methoxy)methyl]-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[2-adamantylidene(methoxy)methyl]-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile (CID 147795138) is (E)-3-[4-[2-adamantylidene(methoxy)methyl]-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[2-adamantylidene(methoxy)methyl]-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[2-adamantylidene(methoxy)methyl]-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile is COC(=C1C2CC3CC(C2)CC1C3)c1ccc(/C=C/C#N)c(OCc2ccc(O[C@@H]3OC(CO)[C@H](O)C(O)C3O)cc2)c1.
What is the InChIKey of (E)-3-[4-[2-adamantylidene(methoxy)methyl]-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile?
The InChIKey is HKKJELSAGWOADY-NSPXEAKVSA-N. The full InChI is InChI=1S/C34H39NO8/c1-40-33(29-24-12-20-11-21(14-24)15-25(29)13-20)23-7-6-22(3-2-10-35)27(16-23)41-18-19-4-8-26(9-5-19)42-34-32(39)31(38)30(37)28(17-36)43-34/h2-9,16,20-21,24-25,28,30-32,34,36-39H,11-15,17-18H2,1H3/b3-2+,33-29-/t20?,21?,24?,25?,28?,30-,31?,32?,34+/m0/s1.
What are the key properties of (E)-3-[4-[2-adamantylidene(methoxy)methyl]-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile?
(E)-3-[4-[2-adamantylidene(methoxy)methyl]-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile has a molecular weight of 589.69 g/mol, XLogP of 3.79, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-adamantylidene(methoxy)methyl]-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 147795138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).