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

C23H31NO2 — CID 11674764

IUPAC(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-propan-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCC(C)c1cccc(/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/C23H31NO2/c1-14(2)21-10-6-8-17(24-21)11-12-19-18-9-5-4-7-16(18)13-20-22(19)15(3)26-23(20)25/h6,8,10-12,14-16,18-20,22H,4-5,7,9,13H2,1-3H3/b12-11+/t15-,16+,18-,19+,20-,22+/m1/s1
InChIKeyXUVCSZJHIXRULW-AMQRFOADSA-N
MW353.51 g/mol
LogP5.22
Rot. Bonds3

About (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-propan-2-yl-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-propan-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 11674764) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-propan-2-yl-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-propan-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID11674764
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-propan-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCC(C)c1cccc(/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/C23H31NO2/c1-14(2)21-10-6-8-17(24-21)11-12-19-18-9-5-4-7-16(18)13-20-22(19)15(3)26-23(20)25/h6,8,10-12,14-16,18-20,22H,4-5,7,9,13H2,1-3H3/b12-11+/t15-,16+,18-,19+,20-,22+/m1/s1
InChIKeyXUVCSZJHIXRULW-AMQRFOADSA-N
XLogP5.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-propan-2-yl-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-propan-2-yl-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-propan-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (CID 11674764) is (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-propan-2-yl-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-propan-2-yl-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-propan-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is CC(C)c1cccc(/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-propan-2-yl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is XUVCSZJHIXRULW-AMQRFOADSA-N. The full InChI is InChI=1S/C23H31NO2/c1-14(2)21-10-6-8-17(24-21)11-12-19-18-9-5-4-7-16(18)13-20-22(19)15(3)26-23(20)25/h6,8,10-12,14-16,18-20,22H,4-5,7,9,13H2,1-3H3/b12-11+/t15-,16+,18-,19+,20-,22+/m1/s1.
What are the key properties of (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-propan-2-yl-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-propan-2-yl-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 353.51 g/mol, XLogP of 5.22, 3 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-propan-2-yl-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 11674764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).