[2-[3-[1-[(E)-3-(3,4-dimethoxyphenyl)-2-isocyanoprop-2-enoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] (Z)-2-cyano-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoate

C39H46N2O12 — CID 153243882

IUPAC[2-[3-[1-[(E)-3-(3,4-dimethoxyphenyl)-2-isocyanoprop-2-enoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] (Z)-2-cyano-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoate
SMILES[C-]#[N+]/C(=C/c1ccc(OC)c(OC)c1)C(=O)OCC(C)(C)C1OCC2(COC(C(C)(C)COC(=O)/C(C#N)=C\c3ccc(CO)c(OC)c3)OC2)CO1
InChIInChI=1S/C39H46N2O12/c1-37(2,19-48-33(43)28(17-40)13-25-9-11-27(18-42)31(15-25)46-7)35-50-21-39(22-51-35)23-52-36(53-24-39)38(3,4)20-49-34(44)29(41-5)14-26-10-12-30(45-6)32(16-26)47-8/h9-16,35-36,42H,18-24H2,1-4,6-8H3/b28-13-,29-14+
InChIKeyWRZJYJJBLIQTOC-AZBSJALESA-N
MW734.80 g/mol
LogP4.94
Rot. Bonds14

About [2-[3-[1-[(E)-3-(3,4-dimethoxyphenyl)-2-isocyanoprop-2-enoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] (Z)-2-cyano-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoate

[2-[3-[1-[(E)-3-(3,4-dimethoxyphenyl)-2-isocyanoprop-2-enoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] (Z)-2-cyano-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoate (PubChem CID 153243882) has the molecular formula C39H46N2O12 and a molecular weight of 734.80 g/mol. Its IUPAC name is [2-[3-[1-[(E)-3-(3,4-dimethoxyphenyl)-2-isocyanoprop-2-enoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] (Z)-2-cyano-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[3-[1-[(E)-3-(3,4-dimethoxyphenyl)-2-isocyanoprop-2-enoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] (Z)-2-cyano-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoate
PubChem CID153243882
Molecular FormulaC39H46N2O12
Molecular Weight734.80 g/mol
Exact Mass734.31
IUPAC Name[2-[3-[1-[(E)-3-(3,4-dimethoxyphenyl)-2-isocyanoprop-2-enoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] (Z)-2-cyano-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoate
SMILES[C-]#[N+]/C(=C/c1ccc(OC)c(OC)c1)C(=O)OCC(C)(C)C1OCC2(COC(C(C)(C)COC(=O)/C(C#N)=C\c3ccc(CO)c(OC)c3)OC2)CO1
InChIInChI=1S/C39H46N2O12/c1-37(2,19-48-33(43)28(17-40)13-25-9-11-27(18-42)31(15-25)46-7)35-50-21-39(22-51-35)23-52-36(53-24-39)38(3,4)20-49-34(44)29(41-5)14-26-10-12-30(45-6)32(16-26)47-8/h9-16,35-36,42H,18-24H2,1-4,6-8H3/b28-13-,29-14+
InChIKeyWRZJYJJBLIQTOC-AZBSJALESA-N
XLogP4.94
TPSA165.59 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.80
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[1-[(E)-3-(3,4-dimethoxyphenyl)-2-isocyanoprop-2-enoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] (Z)-2-cyano-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-[3-[1-[(E)-3-(3,4-dimethoxyphenyl)-2-isocyanoprop-2-enoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] (Z)-2-cyano-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoate (CID 153243882) is [2-[3-[1-[(E)-3-(3,4-dimethoxyphenyl)-2-isocyanoprop-2-enoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] (Z)-2-cyano-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-[3-[1-[(E)-3-(3,4-dimethoxyphenyl)-2-isocyanoprop-2-enoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] (Z)-2-cyano-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-[3-[1-[(E)-3-(3,4-dimethoxyphenyl)-2-isocyanoprop-2-enoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] (Z)-2-cyano-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoate is [C-]#[N+]/C(=C/c1ccc(OC)c(OC)c1)C(=O)OCC(C)(C)C1OCC2(COC(C(C)(C)COC(=O)/C(C#N)=C\c3ccc(CO)c(OC)c3)OC2)CO1.
What is the InChIKey of [2-[3-[1-[(E)-3-(3,4-dimethoxyphenyl)-2-isocyanoprop-2-enoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] (Z)-2-cyano-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is WRZJYJJBLIQTOC-AZBSJALESA-N. The full InChI is InChI=1S/C39H46N2O12/c1-37(2,19-48-33(43)28(17-40)13-25-9-11-27(18-42)31(15-25)46-7)35-50-21-39(22-51-35)23-52-36(53-24-39)38(3,4)20-49-34(44)29(41-5)14-26-10-12-30(45-6)32(16-26)47-8/h9-16,35-36,42H,18-24H2,1-4,6-8H3/b28-13-,29-14+.
What are the key properties of [2-[3-[1-[(E)-3-(3,4-dimethoxyphenyl)-2-isocyanoprop-2-enoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] (Z)-2-cyano-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoate?
[2-[3-[1-[(E)-3-(3,4-dimethoxyphenyl)-2-isocyanoprop-2-enoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] (Z)-2-cyano-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 734.80 g/mol, XLogP of 4.94, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[1-[(E)-3-(3,4-dimethoxyphenyl)-2-isocyanoprop-2-enoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] (Z)-2-cyano-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 153243882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).