[(3S,3aR,6R,6aR)-6-[(Z)-3-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-isocyanoprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate

C42H36N2O10 — CID 164806195

IUPAC[(3S,3aR,6R,6aR)-6-[(Z)-3-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-isocyanoprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(OCc2ccccc2)c(CO)c1)C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)/C(C#N)=C/c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C42H36N2O10/c1-44-33(19-29-13-15-34(32(18-29)22-45)49-23-27-9-5-3-6-10-27)42(47)54-38-26-52-39-37(25-51-40(38)39)53-41(46)31(21-43)17-30-14-16-35(36(20-30)48-2)50-24-28-11-7-4-8-12-28/h3-20,37-40,45H,22-26H2,2H3/b31-17+,33-19-/t37-,38+,39+,40+/m0/s1
InChIKeyXGFRYVBEGQMOGD-BKAYZJFDSA-N
MW728.75 g/mol
LogP5.83
Rot. Bonds14

About [(3S,3aR,6R,6aR)-6-[(Z)-3-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-isocyanoprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate

[(3S,3aR,6R,6aR)-6-[(Z)-3-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-isocyanoprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 164806195) has the molecular formula C42H36N2O10 and a molecular weight of 728.75 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-6-[(Z)-3-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-isocyanoprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aR)-6-[(Z)-3-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-isocyanoprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID164806195
Molecular FormulaC42H36N2O10
Molecular Weight728.75 g/mol
Exact Mass728.24
IUPAC Name[(3S,3aR,6R,6aR)-6-[(Z)-3-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-isocyanoprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(OCc2ccccc2)c(CO)c1)C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)/C(C#N)=C/c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C42H36N2O10/c1-44-33(19-29-13-15-34(32(18-29)22-45)49-23-27-9-5-3-6-10-27)42(47)54-38-26-52-39-37(25-51-40(38)39)53-41(46)31(21-43)17-30-14-16-35(36(20-30)48-2)50-24-28-11-7-4-8-12-28/h3-20,37-40,45H,22-26H2,2H3/b31-17+,33-19-/t37-,38+,39+,40+/m0/s1
InChIKeyXGFRYVBEGQMOGD-BKAYZJFDSA-N
XLogP5.83
TPSA147.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.75
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

Analyze [(3S,3aR,6R,6aR)-6-[(Z)-3-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-isocyanoprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate
CID 6041113
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
(E)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 7784022
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide
CID 2876034
methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate
CID 1180283
methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 776338
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128359
methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 3484231
methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 17388997
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 21381862
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070943

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-6-[(Z)-3-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-isocyanoprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of [(3S,3aR,6R,6aR)-6-[(Z)-3-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-isocyanoprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate (CID 164806195) is [(3S,3aR,6R,6aR)-6-[(Z)-3-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-isocyanoprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(3S,3aR,6R,6aR)-6-[(Z)-3-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-isocyanoprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(3S,3aR,6R,6aR)-6-[(Z)-3-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-isocyanoprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate is [C-]#[N+]/C(=C\c1ccc(OCc2ccccc2)c(CO)c1)C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)/C(C#N)=C/c1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of [(3S,3aR,6R,6aR)-6-[(Z)-3-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-isocyanoprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is XGFRYVBEGQMOGD-BKAYZJFDSA-N. The full InChI is InChI=1S/C42H36N2O10/c1-44-33(19-29-13-15-34(32(18-29)22-45)49-23-27-9-5-3-6-10-27)42(47)54-38-26-52-39-37(25-51-40(38)39)53-41(46)31(21-43)17-30-14-16-35(36(20-30)48-2)50-24-28-11-7-4-8-12-28/h3-20,37-40,45H,22-26H2,2H3/b31-17+,33-19-/t37-,38+,39+,40+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aR)-6-[(Z)-3-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-isocyanoprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?
[(3S,3aR,6R,6aR)-6-[(Z)-3-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-isocyanoprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 728.75 g/mol, XLogP of 5.83, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aR)-6-[(Z)-3-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-isocyanoprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 164806195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).