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

C26H31NO4 — CID 70687427

IUPAC(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-(3-methoxyphenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESCC[C@H]1[C@H](/C=C/c2ccc(-c3cccc(OC)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C
InChIInChI=1S/C26H31NO4/c1-5-22-16(2)14-26(29)24(17(3)31-25(26)28)23(22)12-11-20-10-9-19(15-27-20)18-7-6-8-21(13-18)30-4/h6-13,15-17,22-24,29H,5,14H2,1-4H3/b12-11+/t16-,17+,22+,23-,24-,26-/m0/s1
InChIKeyWYUXRQNERZWVHL-OTEZPCOJSA-N
MW421.54 g/mol
LogP4.75
Rot. Bonds5

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

(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-(3-methoxyphenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (PubChem CID 70687427) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-(3-methoxyphenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-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-4-[(E)-2-[5-(3-methoxyphenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
PubChem CID70687427
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-(3-methoxyphenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESCC[C@H]1[C@H](/C=C/c2ccc(-c3cccc(OC)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C
InChIInChI=1S/C26H31NO4/c1-5-22-16(2)14-26(29)24(17(3)31-25(26)28)23(22)12-11-20-10-9-19(15-27-20)18-7-6-8-21(13-18)30-4/h6-13,15-17,22-24,29H,5,14H2,1-4H3/b12-11+/t16-,17+,22+,23-,24-,26-/m0/s1
InChIKeyWYUXRQNERZWVHL-OTEZPCOJSA-N
XLogP4.75
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(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
(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
N-[(1R,3aS,5S,6R,7S,7aS)-6-ethyl-7-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5-dimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]pyridine-4-carboxamide
CID 70990073
(7aR)-7a-(4-ethylpiperazine-1-carbonyl)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 42619208
4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 20782550
2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 90947218
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 143025686
(3R,3aR,4R,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,5,6-trimethyl-4-[(E)-2-[5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-3a,4,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 142102539
(1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-11-hydroxy-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecan-7-one
CID 71161869
2-[(3R,3aR,4S,5S,7aR)-6,6-difluoro-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dihydroxy-3,5-dimethyl-2,3,3a,4,5,7-hexahydro-1,2-benzothiazol-7a-yl]acetamide
CID 130339014
2-[6-[2-[(3R,3aS,4R,5S,7aR)-7a-(3-tert-butyl-1H-pyrazol-5-yl)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 154056578
ethyl N-[(1R,3aR,4aS,6S,8aS,9R,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
CID 91191291

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-(3-methoxyphenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-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-4-[(E)-2-[5-(3-methoxyphenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (CID 70687427) is (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-(3-methoxyphenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-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-4-[(E)-2-[5-(3-methoxyphenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-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-4-[(E)-2-[5-(3-methoxyphenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is CC[C@H]1[C@H](/C=C/c2ccc(-c3cccc(OC)c3)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-4-[(E)-2-[5-(3-methoxyphenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The InChIKey is WYUXRQNERZWVHL-OTEZPCOJSA-N. The full InChI is InChI=1S/C26H31NO4/c1-5-22-16(2)14-26(29)24(17(3)31-25(26)28)23(22)12-11-20-10-9-19(15-27-20)18-7-6-8-21(13-18)30-4/h6-13,15-17,22-24,29H,5,14H2,1-4H3/b12-11+/t16-,17+,22+,23-,24-,26-/m0/s1.
What are the key properties of (3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-(3-methoxyphenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-4-[(E)-2-[5-(3-methoxyphenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one has a molecular weight of 421.54 g/mol, XLogP of 4.75, 5 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-4-[(E)-2-[5-(3-methoxyphenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 70687427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).