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

C24H33NO2 — CID 11639231

IUPAC(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(2-methylpropyl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCC(C)Cc1cccc(/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/c1-15(2)13-19-9-6-8-18(25-19)11-12-21-20-10-5-4-7-17(20)14-22-23(21)16(3)27-24(22)26/h6,8-9,11-12,15-17,20-23H,4-5,7,10,13-14H2,1-3H3/b12-11+/t16-,17+,20-,21+,22-,23+/m1/s1
InChIKeyDIKNEABVEPFIOX-WAEYFDPNSA-N
MW367.53 g/mol
LogP5.30
Rot. Bonds4

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

(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(2-methylpropyl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 11639231) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(2-methylpropyl)-2-pyridinyl]ethenyl]-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)-3-methyl-4-[(E)-2-[6-(2-methylpropyl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID11639231
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Name(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(2-methylpropyl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCC(C)Cc1cccc(/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/c1-15(2)13-19-9-6-8-18(25-19)11-12-21-20-10-5-4-7-17(20)14-22-23(21)16(3)27-24(22)26/h6,8-9,11-12,15-17,20-23H,4-5,7,10,13-14H2,1-3H3/b12-11+/t16-,17+,20-,21+,22-,23+/m1/s1
InChIKeyDIKNEABVEPFIOX-WAEYFDPNSA-N
XLogP5.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(2-methylpropyl)-2-pyridinyl]ethenyl]-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)-3-methyl-4-[(E)-2-[6-(2-methylpropyl)-2-pyridinyl]ethenyl]-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)-3-methyl-4-[(E)-2-[6-(2-methylpropyl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (CID 11639231) is (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(2-methylpropyl)-2-pyridinyl]ethenyl]-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)-3-methyl-4-[(E)-2-[6-(2-methylpropyl)-2-pyridinyl]ethenyl]-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)-3-methyl-4-[(E)-2-[6-(2-methylpropyl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is CC(C)Cc1cccc(/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)-3-methyl-4-[(E)-2-[6-(2-methylpropyl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is DIKNEABVEPFIOX-WAEYFDPNSA-N. The full InChI is InChI=1S/C24H33NO2/c1-15(2)13-19-9-6-8-18(25-19)11-12-21-20-10-5-4-7-17(20)14-22-23(21)16(3)27-24(22)26/h6,8-9,11-12,15-17,20-23H,4-5,7,10,13-14H2,1-3H3/b12-11+/t16-,17+,20-,21+,22-,23+/m1/s1.
What are the key properties of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(2-methylpropyl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[6-(2-methylpropyl)-2-pyridinyl]ethenyl]-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 5.30, 4 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)-3-methyl-4-[(E)-2-[6-(2-methylpropyl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 11639231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).