(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-butyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

C24H33NO2 — CID 11603083

IUPAC(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-butyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCCCCc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1
InChIInChI=1S/C24H33NO2/c1-3-4-9-18-10-7-11-19(25-18)13-14-21-20-12-6-5-8-17(20)15-22-23(21)16(2)27-24(22)26/h7,10-11,13-14,16-17,20-23H,3-6,8-9,12,15H2,1-2H3/b14-13+/t16-,17+,20-,21+,22-,23+/m1/s1
InChIKeyIUBJZXDBNXDHPG-MAVXZQHMSA-N
MW367.53 g/mol
LogP5.44
Rot. Bonds5

About (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-butyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-butyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 11603083) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-butyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-butyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID11603083
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Name(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-butyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCCCCc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1
InChIInChI=1S/C24H33NO2/c1-3-4-9-18-10-7-11-19(25-18)13-14-21-20-12-6-5-8-17(20)15-22-23(21)16(2)27-24(22)26/h7,10-11,13-14,16-17,20-23H,3-6,8-9,12,15H2,1-2H3/b14-13+/t16-,17+,20-,21+,22-,23+/m1/s1
InChIKeyIUBJZXDBNXDHPG-MAVXZQHMSA-N
XLogP5.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-butyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-butyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-butyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (CID 11603083) is (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-butyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-butyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-butyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is CCCCc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)n1.
What is the InChIKey of (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-butyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is IUBJZXDBNXDHPG-MAVXZQHMSA-N. The full InChI is InChI=1S/C24H33NO2/c1-3-4-9-18-10-7-11-19(25-18)13-14-21-20-12-6-5-8-17(20)15-22-23(21)16(2)27-24(22)26/h7,10-11,13-14,16-17,20-23H,3-6,8-9,12,15H2,1-2H3/b14-13+/t16-,17+,20-,21+,22-,23+/m1/s1.
What are the key properties of (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-butyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-butyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 367.53 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-butyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 11603083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).