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

C24H25Cl2NO2 — CID 90788704

IUPAC(3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(2,3-dichlorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESC[C@H]1[C@H](C=Cc2ccc(-c3cccc(Cl)c3Cl)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C24H25Cl2NO2/c1-13-11-20-22(15(3)29-24(20)28)18(14(13)2)10-9-17-8-7-16(12-27-17)19-5-4-6-21(25)23(19)26/h4-10,12-15,18,20,22H,11H2,1-3H3/t13-,14+,15+,18-,20+,22-/m0/s1
InChIKeyZKGKFYMTEOBLRP-KBKGSGHLSA-N
MW430.38 g/mol
LogP6.54
Rot. Bonds3

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

(3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(2,3-dichlorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 90788704) has the molecular formula C24H25Cl2NO2 and a molecular weight of 430.38 g/mol. Its IUPAC name is (3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(2,3-dichlorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(2,3-dichlorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID90788704
Molecular FormulaC24H25Cl2NO2
Molecular Weight430.38 g/mol
Exact Mass429.13
IUPAC Name(3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(2,3-dichlorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESC[C@H]1[C@H](C=Cc2ccc(-c3cccc(Cl)c3Cl)cn2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C24H25Cl2NO2/c1-13-11-20-22(15(3)29-24(20)28)18(14(13)2)10-9-17-8-7-16(12-27-17)19-5-4-6-21(25)23(19)26/h4-10,12-15,18,20,22H,11H2,1-3H3/t13-,14+,15+,18-,20+,22-/m0/s1
InChIKeyZKGKFYMTEOBLRP-KBKGSGHLSA-N
XLogP6.54
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.38
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(2,3-dichlorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-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)-4-[2-[5-(2,3-dichlorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(2,3-dichlorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 90788704) is (3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(2,3-dichlorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(2,3-dichlorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(2,3-dichlorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is C[C@H]1[C@H](C=Cc2ccc(-c3cccc(Cl)c3Cl)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)-4-[2-[5-(2,3-dichlorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is ZKGKFYMTEOBLRP-KBKGSGHLSA-N. The full InChI is InChI=1S/C24H25Cl2NO2/c1-13-11-20-22(15(3)29-24(20)28)18(14(13)2)10-9-17-8-7-16(12-27-17)19-5-4-6-21(25)23(19)26/h4-10,12-15,18,20,22H,11H2,1-3H3/t13-,14+,15+,18-,20+,22-/m0/s1.
What are the key properties of (3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(2,3-dichlorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
(3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(2,3-dichlorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 430.38 g/mol, XLogP of 6.54, 3 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)-4-[2-[5-(2,3-dichlorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 90788704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).