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

C20H27NO2 — CID 59110457

IUPAC(3R,3aS,4S,5R,6S,7aR)-3,5,6,7a-tetramethyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESCc1ccc(/C=C/[C@H]2[C@H](C)[C@@H](C)C[C@@]3(C)C(=O)O[C@H](C)[C@@H]23)nc1
InChIInChI=1S/C20H27NO2/c1-12-6-7-16(21-11-12)8-9-17-14(3)13(2)10-20(5)18(17)15(4)23-19(20)22/h6-9,11,13-15,17-18H,10H2,1-5H3/b9-8+/t13-,14+,15+,17-,18-,20+/m0/s1
InChIKeyYOPQJRGANKYMQK-YIGSFKFPSA-N
MW313.44 g/mol
LogP4.26
Rot. Bonds2

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

(3R,3aS,4S,5R,6S,7aR)-3,5,6,7a-tetramethyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (PubChem CID 59110457) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (3R,3aS,4S,5R,6S,7aR)-3,5,6,7a-tetramethyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,5R,6S,7aR)-3,5,6,7a-tetramethyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
PubChem CID59110457
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(3R,3aS,4S,5R,6S,7aR)-3,5,6,7a-tetramethyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESCc1ccc(/C=C/[C@H]2[C@H](C)[C@@H](C)C[C@@]3(C)C(=O)O[C@H](C)[C@@H]23)nc1
InChIInChI=1S/C20H27NO2/c1-12-6-7-16(21-11-12)8-9-17-14(3)13(2)10-20(5)18(17)15(4)23-19(20)22/h6-9,11,13-15,17-18H,10H2,1-5H3/b9-8+/t13-,14+,15+,17-,18-,20+/m0/s1
InChIKeyYOPQJRGANKYMQK-YIGSFKFPSA-N
XLogP4.26
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,5R,6S,7aR)-3,5,6,7a-tetramethyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3R,3aS,4S,5R,6S,7aR)-3,5,6,7a-tetramethyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (CID 59110457) is (3R,3aS,4S,5R,6S,7aR)-3,5,6,7a-tetramethyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aS,4S,5R,6S,7aR)-3,5,6,7a-tetramethyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3R,3aS,4S,5R,6S,7aR)-3,5,6,7a-tetramethyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is Cc1ccc(/C=C/[C@H]2[C@H](C)[C@@H](C)C[C@@]3(C)C(=O)O[C@H](C)[C@@H]23)nc1.
What is the InChIKey of (3R,3aS,4S,5R,6S,7aR)-3,5,6,7a-tetramethyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The InChIKey is YOPQJRGANKYMQK-YIGSFKFPSA-N. The full InChI is InChI=1S/C20H27NO2/c1-12-6-7-16(21-11-12)8-9-17-14(3)13(2)10-20(5)18(17)15(4)23-19(20)22/h6-9,11,13-15,17-18H,10H2,1-5H3/b9-8+/t13-,14+,15+,17-,18-,20+/m0/s1.
What are the key properties of (3R,3aS,4S,5R,6S,7aR)-3,5,6,7a-tetramethyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
(3R,3aS,4S,5R,6S,7aR)-3,5,6,7a-tetramethyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one has a molecular weight of 313.44 g/mol, XLogP of 4.26, 2 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)-3,5,6,7a-tetramethyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 59110457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).