(3R)-4-[(E)-2-[5-[2-[(E)-ethoxyiminomethyl]phenyl]-2-pyridinyl]ethenyl]-5-ethyl-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

C28H34N2O4 — CID 10161812

IUPAC(3R)-4-[(E)-2-[5-[2-[(E)-ethoxyiminomethyl]phenyl]-2-pyridinyl]ethenyl]-5-ethyl-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESCCO/N=C/c1ccccc1-c1ccc(/C=C/C2C(CC)C(C)CC3(O)C(=O)OC(C)C23)nc1
InChIInChI=1S/C28H34N2O4/c1-5-23-18(3)15-28(32)26(19(4)34-27(28)31)25(23)14-13-22-12-11-21(16-29-22)24-10-8-7-9-20(24)17-30-33-6-2/h7-14,16-19,23,25-26,32H,5-6,15H2,1-4H3/b14-13+,30-17+
InChIKeyUFPBXKRGRDVVOC-BNNZIYEGSA-N
MW462.59 g/mol
LogP5.11
Rot. Bonds7

About (3R)-4-[(E)-2-[5-[2-[(E)-ethoxyiminomethyl]phenyl]-2-pyridinyl]ethenyl]-5-ethyl-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

(3R)-4-[(E)-2-[5-[2-[(E)-ethoxyiminomethyl]phenyl]-2-pyridinyl]ethenyl]-5-ethyl-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (PubChem CID 10161812) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is (3R)-4-[(E)-2-[5-[2-[(E)-ethoxyiminomethyl]phenyl]-2-pyridinyl]ethenyl]-5-ethyl-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-4-[(E)-2-[5-[2-[(E)-ethoxyiminomethyl]phenyl]-2-pyridinyl]ethenyl]-5-ethyl-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
PubChem CID10161812
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name(3R)-4-[(E)-2-[5-[2-[(E)-ethoxyiminomethyl]phenyl]-2-pyridinyl]ethenyl]-5-ethyl-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESCCO/N=C/c1ccccc1-c1ccc(/C=C/C2C(CC)C(C)CC3(O)C(=O)OC(C)C23)nc1
InChIInChI=1S/C28H34N2O4/c1-5-23-18(3)15-28(32)26(19(4)34-27(28)31)25(23)14-13-22-12-11-21(16-29-22)24-10-8-7-9-20(24)17-30-33-6-2/h7-14,16-19,23,25-26,32H,5-6,15H2,1-4H3/b14-13+,30-17+
InChIKeyUFPBXKRGRDVVOC-BNNZIYEGSA-N
XLogP5.11
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(E)-2-[5-[2-[(E)-ethoxyiminomethyl]phenyl]-2-pyridinyl]ethenyl]-5-ethyl-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3R)-4-[(E)-2-[5-[2-[(E)-ethoxyiminomethyl]phenyl]-2-pyridinyl]ethenyl]-5-ethyl-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (CID 10161812) is (3R)-4-[(E)-2-[5-[2-[(E)-ethoxyiminomethyl]phenyl]-2-pyridinyl]ethenyl]-5-ethyl-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3R)-4-[(E)-2-[5-[2-[(E)-ethoxyiminomethyl]phenyl]-2-pyridinyl]ethenyl]-5-ethyl-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3R)-4-[(E)-2-[5-[2-[(E)-ethoxyiminomethyl]phenyl]-2-pyridinyl]ethenyl]-5-ethyl-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is CCO/N=C/c1ccccc1-c1ccc(/C=C/C2C(CC)C(C)CC3(O)C(=O)OC(C)C23)nc1.
What is the InChIKey of (3R)-4-[(E)-2-[5-[2-[(E)-ethoxyiminomethyl]phenyl]-2-pyridinyl]ethenyl]-5-ethyl-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The InChIKey is UFPBXKRGRDVVOC-BNNZIYEGSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-5-23-18(3)15-28(32)26(19(4)34-27(28)31)25(23)14-13-22-12-11-21(16-29-22)24-10-8-7-9-20(24)17-30-33-6-2/h7-14,16-19,23,25-26,32H,5-6,15H2,1-4H3/b14-13+,30-17+.
What are the key properties of (3R)-4-[(E)-2-[5-[2-[(E)-ethoxyiminomethyl]phenyl]-2-pyridinyl]ethenyl]-5-ethyl-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
(3R)-4-[(E)-2-[5-[2-[(E)-ethoxyiminomethyl]phenyl]-2-pyridinyl]ethenyl]-5-ethyl-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one has a molecular weight of 462.59 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(E)-2-[5-[2-[(E)-ethoxyiminomethyl]phenyl]-2-pyridinyl]ethenyl]-5-ethyl-7a-hydroxy-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 10161812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).