(3S,3aR,4S,4aR,5S,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C26H32ClNO3 — CID 163077681

IUPAC(3S,3aR,4S,4aR,5S,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@@H]3[C@H](O)[C@@]21C
InChIInChI=1S/C26H32ClNO3/c1-16-4-3-5-19-14-22-23(24(29)26(16,19)2)21(25(30)31-22)15-28-12-10-18(11-13-28)17-6-8-20(27)9-7-17/h5-10,16,21-24,29H,3-4,11-15H2,1-2H3/t16-,21+,22+,23-,24-,26+/m0/s1
InChIKeyZEJRMEFSBLSGKA-XVCFJTFWSA-N
MW442.00 g/mol
LogP4.71
Rot. Bonds3

About (3S,3aR,4S,4aR,5S,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3S,3aR,4S,4aR,5S,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 163077681) has the molecular formula C26H32ClNO3 and a molecular weight of 442.00 g/mol. Its IUPAC name is (3S,3aR,4S,4aR,5S,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,4S,4aR,5S,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID163077681
Molecular FormulaC26H32ClNO3
Molecular Weight442.00 g/mol
Exact Mass441.21
IUPAC Name(3S,3aR,4S,4aR,5S,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@@H]3[C@H](O)[C@@]21C
InChIInChI=1S/C26H32ClNO3/c1-16-4-3-5-19-14-22-23(24(29)26(16,19)2)21(25(30)31-22)15-28-12-10-18(11-13-28)17-6-8-20(27)9-7-17/h5-10,16,21-24,29H,3-4,11-15H2,1-2H3/t16-,21+,22+,23-,24-,26+/m0/s1
InChIKeyZEJRMEFSBLSGKA-XVCFJTFWSA-N
XLogP4.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.00
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,3aR,4S,4aR,5S,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,4aR,5S,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aR,4S,4aR,5S,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 163077681) is (3S,3aR,4S,4aR,5S,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aR,4S,4aR,5S,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aR,4S,4aR,5S,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@@H]3[C@H](O)[C@@]21C.
What is the InChIKey of (3S,3aR,4S,4aR,5S,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is ZEJRMEFSBLSGKA-XVCFJTFWSA-N. The full InChI is InChI=1S/C26H32ClNO3/c1-16-4-3-5-19-14-22-23(24(29)26(16,19)2)21(25(30)31-22)15-28-12-10-18(11-13-28)17-6-8-20(27)9-7-17/h5-10,16,21-24,29H,3-4,11-15H2,1-2H3/t16-,21+,22+,23-,24-,26+/m0/s1.
What are the key properties of (3S,3aR,4S,4aR,5S,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3S,3aR,4S,4aR,5S,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 442.00 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,4aR,5S,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 163077681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).