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

C26H31NO2 — CID 70693686

IUPAC(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-[5-(3-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCC[C@H]1[C@H](/C=C/c2ccc(-c3cccc(C)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C26H31NO2/c1-5-22-17(3)14-24-25(18(4)29-26(24)28)23(22)12-11-21-10-9-20(15-27-21)19-8-6-7-16(2)13-19/h6-13,15,17-18,22-25H,5,14H2,1-4H3/b12-11+/t17-,18+,22+,23-,24+,25-/m0/s1
InChIKeyLVDFAHKZJSYQQV-LPEXBXCHSA-N
MW389.54 g/mol
LogP5.93
Rot. Bonds4

About (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-[5-(3-methylphenyl)-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-(3-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 70693686) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-[5-(3-methylphenyl)-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-(3-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID70693686
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-[5-(3-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCC[C@H]1[C@H](/C=C/c2ccc(-c3cccc(C)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C26H31NO2/c1-5-22-17(3)14-24-25(18(4)29-26(24)28)23(22)12-11-21-10-9-20(15-27-21)19-8-6-7-16(2)13-19/h6-13,15,17-18,22-25H,5,14H2,1-4H3/b12-11+/t17-,18+,22+,23-,24+,25-/m0/s1
InChIKeyLVDFAHKZJSYQQV-LPEXBXCHSA-N
XLogP5.93
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-[5-(3-methylphenyl)-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-(3-methylphenyl)-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-(3-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 70693686) is (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-[5-(3-methylphenyl)-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-(3-methylphenyl)-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-(3-methylphenyl)-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(-c3cccc(C)c3)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-(3-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is LVDFAHKZJSYQQV-LPEXBXCHSA-N. The full InChI is InChI=1S/C26H31NO2/c1-5-22-17(3)14-24-25(18(4)29-26(24)28)23(22)12-11-21-10-9-20(15-27-21)19-8-6-7-16(2)13-19/h6-13,15,17-18,22-25H,5,14H2,1-4H3/b12-11+/t17-,18+,22+,23-,24+,25-/m0/s1.
What are the key properties of (3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-[5-(3-methylphenyl)-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-(3-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 389.54 g/mol, XLogP of 5.93, 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-(3-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 70693686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).