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

C28H34N2O4 — CID 10183183

IUPAC(3R)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESCCC1C(C)CC2(O)C(=O)OC(C)C2C1/C=C/c1ccc(-c2ccccc2/C(C)=N/OC)cn1
InChIInChI=1S/C28H34N2O4/c1-6-22-17(2)15-28(32)26(19(4)34-27(28)31)25(22)14-13-21-12-11-20(16-29-21)24-10-8-7-9-23(24)18(3)30-33-5/h7-14,16-17,19,22,25-26,32H,6,15H2,1-5H3/b14-13+,30-18+
InChIKeyLCYGVZBGVCNDOQ-HNVCCZNTSA-N
MW462.59 g/mol
LogP5.11
Rot. Bonds6

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

(3R)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (PubChem CID 10183183) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is (3R)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
PubChem CID10183183
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name(3R)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESCCC1C(C)CC2(O)C(=O)OC(C)C2C1/C=C/c1ccc(-c2ccccc2/C(C)=N/OC)cn1
InChIInChI=1S/C28H34N2O4/c1-6-22-17(2)15-28(32)26(19(4)34-27(28)31)25(22)14-13-21-12-11-20(16-29-21)24-10-8-7-9-23(24)18(3)30-33-5/h7-14,16-17,19,22,25-26,32H,6,15H2,1-5H3/b14-13+,30-18+
InChIKeyLCYGVZBGVCNDOQ-HNVCCZNTSA-N
XLogP5.11
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
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)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3R)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (CID 10183183) is (3R)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3R)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3R)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is CCC1C(C)CC2(O)C(=O)OC(C)C2C1/C=C/c1ccc(-c2ccccc2/C(C)=N/OC)cn1.
What is the InChIKey of (3R)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The InChIKey is LCYGVZBGVCNDOQ-HNVCCZNTSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-6-22-17(2)15-28(32)26(19(4)34-27(28)31)25(22)14-13-21-12-11-20(16-29-21)24-10-8-7-9-23(24)18(3)30-33-5/h7-14,16-17,19,22,25-26,32H,6,15H2,1-5H3/b14-13+,30-18+.
What are the key properties of (3R)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
(3R)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-pyridinyl]ethenyl]-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, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 10183183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).