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

C23H29NO2 — CID 11544845

IUPAC(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-cyclopropyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3cccc(C4CC4)n3)[C@H]12
InChIInChI=1S/C23H29NO2/c1-14-22-19(12-11-17-6-4-8-21(24-17)15-9-10-15)18-7-3-2-5-16(18)13-20(22)23(25)26-14/h4,6,8,11-12,14-16,18-20,22H,2-3,5,7,9-10,13H2,1H3/b12-11+/t14-,16+,18-,19+,20-,22+/m1/s1
InChIKeyQMSKLNCAYDTPAV-MRVUADMWSA-N
MW351.49 g/mol
LogP4.98
Rot. Bonds3

About (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-cyclopropyl-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-cyclopropyl-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 11544845) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-cyclopropyl-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-cyclopropyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID11544845
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-cyclopropyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3cccc(C4CC4)n3)[C@H]12
InChIInChI=1S/C23H29NO2/c1-14-22-19(12-11-17-6-4-8-21(24-17)15-9-10-15)18-7-3-2-5-16(18)13-20(22)23(25)26-14/h4,6,8,11-12,14-16,18-20,22H,2-3,5,7,9-10,13H2,1H3/b12-11+/t14-,16+,18-,19+,20-,22+/m1/s1
InChIKeyQMSKLNCAYDTPAV-MRVUADMWSA-N
XLogP4.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-cyclopropyl-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-cyclopropyl-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-cyclopropyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (CID 11544845) is (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-cyclopropyl-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-cyclopropyl-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-cyclopropyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3cccc(C4CC4)n3)[C@H]12.
What is the InChIKey of (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-cyclopropyl-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 QMSKLNCAYDTPAV-MRVUADMWSA-N. The full InChI is InChI=1S/C23H29NO2/c1-14-22-19(12-11-17-6-4-8-21(24-17)15-9-10-15)18-7-3-2-5-16(18)13-20(22)23(25)26-14/h4,6,8,11-12,14-16,18-20,22H,2-3,5,7,9-10,13H2,1H3/b12-11+/t14-,16+,18-,19+,20-,22+/m1/s1.
What are the key properties of (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-cyclopropyl-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-cyclopropyl-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 351.49 g/mol, XLogP of 4.98, 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)-4-[(E)-2-(6-cyclopropyl-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 11544845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).