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

C25H29NO2 — CID 70681077

IUPAC(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C25H29NO2/c1-4-21-16(2)14-23-24(17(3)28-25(23)27)22(21)13-12-20-11-10-19(15-26-20)18-8-6-5-7-9-18/h5-13,15-17,21-24H,4,14H2,1-3H3/b13-12+/t16-,17+,21+,22-,23+,24-/m0/s1
InChIKeyPNANYOZXILVVCJ-YJEKUMCOSA-N
MW375.51 g/mol
LogP5.62
Rot. Bonds4

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

(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 70681077) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID70681077
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C25H29NO2/c1-4-21-16(2)14-23-24(17(3)28-25(23)27)22(21)13-12-20-11-10-19(15-26-20)18-8-6-5-7-9-18/h5-13,15-17,21-24H,4,14H2,1-3H3/b13-12+/t16-,17+,21+,22-,23+,24-/m0/s1
InChIKeyPNANYOZXILVVCJ-YJEKUMCOSA-N
XLogP5.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 70681077) is (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is CC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C.
What is the InChIKey of (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is PNANYOZXILVVCJ-YJEKUMCOSA-N. The full InChI is InChI=1S/C25H29NO2/c1-4-21-16(2)14-23-24(17(3)28-25(23)27)22(21)13-12-20-11-10-19(15-26-20)18-8-6-5-7-9-18/h5-13,15-17,21-24H,4,14H2,1-3H3/b13-12+/t16-,17+,21+,22-,23+,24-/m0/s1.
What are the key properties of (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 375.51 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 70681077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).