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

C24H28N2O3 — CID 70685282

IUPAC(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESCC[C@H]1[C@H](/C=C/c2ccc(-c3cccnc3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C
InChIInChI=1S/C24H28N2O3/c1-4-20-15(2)12-24(28)22(16(3)29-23(24)27)21(20)10-9-19-8-7-18(14-26-19)17-6-5-11-25-13-17/h5-11,13-16,20-22,28H,4,12H2,1-3H3/b10-9+/t15-,16+,20+,21-,22-,24-/m0/s1
InChIKeyDXZAMRAYLVPTNH-XUQLDKFXSA-N
MW392.50 g/mol
LogP4.13
Rot. Bonds4

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

(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (PubChem CID 70685282) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
PubChem CID70685282
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESCC[C@H]1[C@H](/C=C/c2ccc(-c3cccnc3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C
InChIInChI=1S/C24H28N2O3/c1-4-20-15(2)12-24(28)22(16(3)29-23(24)27)21(20)10-9-19-8-7-18(14-26-19)17-6-5-11-25-13-17/h5-11,13-16,20-22,28H,4,12H2,1-3H3/b10-9+/t15-,16+,20+,21-,22-,24-/m0/s1
InChIKeyDXZAMRAYLVPTNH-XUQLDKFXSA-N
XLogP4.13
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (CID 70685282) is (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is CC[C@H]1[C@H](/C=C/c2ccc(-c3cccnc3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C.
What is the InChIKey of (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The InChIKey is DXZAMRAYLVPTNH-XUQLDKFXSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-4-20-15(2)12-24(28)22(16(3)29-23(24)27)21(20)10-9-19-8-7-18(14-26-19)17-6-5-11-25-13-17/h5-11,13-16,20-22,28H,4,12H2,1-3H3/b10-9+/t15-,16+,20+,21-,22-,24-/m0/s1.
What are the key properties of (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one has a molecular weight of 392.50 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-(5-pyridin-3-yl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 70685282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).