2-[2-[(E)-2-[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]chromen-4-ylidene]propanedinitrile

C38H38N2O10 — CID 177409592

IUPAC2-[2-[(E)-2-[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]chromen-4-ylidene]propanedinitrile
SMILESCOC1(c2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2/C=C/C2=CC(=C(C#N)C#N)c3ccccc3O2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C38H38N2O10/c1-45-38(37(49-50-38)24-11-20-10-21(13-24)14-25(37)12-20)30-16-27(47-36-35(44)34(43)33(42)32(19-41)48-36)9-7-22(30)6-8-26-15-29(23(17-39)18-40)28-4-2-3-5-31(28)46-26/h2-9,15-16,20-21,24-25,32-36,41-44H,10-14,19H2,1H3/b8-6+/t20?,21?,24?,25?,32-,33+,34+,35-,36-,37?,38?/m1/s1
InChIKeyJGWZVFVYTBZWRE-NMSCVILVSA-N
MW682.73 g/mol
LogP3.61
Rot. Bonds7

About 2-[2-[(E)-2-[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]chromen-4-ylidene]propanedinitrile

2-[2-[(E)-2-[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]chromen-4-ylidene]propanedinitrile (PubChem CID 177409592) has the molecular formula C38H38N2O10 and a molecular weight of 682.73 g/mol. Its IUPAC name is 2-[2-[(E)-2-[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]chromen-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[(E)-2-[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]chromen-4-ylidene]propanedinitrile
PubChem CID177409592
Molecular FormulaC38H38N2O10
Molecular Weight682.73 g/mol
Exact Mass682.25
IUPAC Name2-[2-[(E)-2-[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]chromen-4-ylidene]propanedinitrile
SMILESCOC1(c2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2/C=C/C2=CC(=C(C#N)C#N)c3ccccc3O2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C38H38N2O10/c1-45-38(37(49-50-38)24-11-20-10-21(13-24)14-25(37)12-20)30-16-27(47-36-35(44)34(43)33(42)32(19-41)48-36)9-7-22(30)6-8-26-15-29(23(17-39)18-40)28-4-2-3-5-31(28)46-26/h2-9,15-16,20-21,24-25,32-36,41-44H,10-14,19H2,1H3/b8-6+/t20?,21?,24?,25?,32-,33+,34+,35-,36-,37?,38?/m1/s1
InChIKeyJGWZVFVYTBZWRE-NMSCVILVSA-N
XLogP3.61
TPSA183.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.73
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]chromen-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[(E)-2-[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]chromen-4-ylidene]propanedinitrile (CID 177409592) is 2-[2-[(E)-2-[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]chromen-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[(E)-2-[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]chromen-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[(E)-2-[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]chromen-4-ylidene]propanedinitrile is COC1(c2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2/C=C/C2=CC(=C(C#N)C#N)c3ccccc3O2)OOC12C1CC3CC(C1)CC2C3.
What is the InChIKey of 2-[2-[(E)-2-[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]chromen-4-ylidene]propanedinitrile?
The InChIKey is JGWZVFVYTBZWRE-NMSCVILVSA-N. The full InChI is InChI=1S/C38H38N2O10/c1-45-38(37(49-50-38)24-11-20-10-21(13-24)14-25(37)12-20)30-16-27(47-36-35(44)34(43)33(42)32(19-41)48-36)9-7-22(30)6-8-26-15-29(23(17-39)18-40)28-4-2-3-5-31(28)46-26/h2-9,15-16,20-21,24-25,32-36,41-44H,10-14,19H2,1H3/b8-6+/t20?,21?,24?,25?,32-,33+,34+,35-,36-,37?,38?/m1/s1.
What are the key properties of 2-[2-[(E)-2-[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]chromen-4-ylidene]propanedinitrile?
2-[2-[(E)-2-[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]chromen-4-ylidene]propanedinitrile has a molecular weight of 682.73 g/mol, XLogP of 3.61, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]chromen-4-ylidene]propanedinitrile is sourced from PubChem (CID 177409592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).