(3R,3aS,4S,4aR,5R,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C26H35ClN2O3 — CID 129445479

IUPAC(3R,3aS,4S,4aR,5R,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@@H](O)[C@H]23)CC1
InChIInChI=1S/C26H35ClN2O3/c1-16-7-8-19(27)14-21(16)29-11-9-28(10-12-29)15-20-23-22(32-25(20)31)13-18-6-4-5-17(2)26(18,3)24(23)30/h6-8,14,17,20,22-24,30H,4-5,9-13,15H2,1-3H3/t17-,20+,22-,23-,24+,26-/m1/s1
InChIKeyAQMMEIYJVYEMNA-POGPOUSASA-N
MW459.03 g/mol
LogP4.06
Rot. Bonds3

About (3R,3aS,4S,4aR,5R,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3R,3aS,4S,4aR,5R,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 129445479) has the molecular formula C26H35ClN2O3 and a molecular weight of 459.03 g/mol. Its IUPAC name is (3R,3aS,4S,4aR,5R,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-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(3R,3aS,4S,4aR,5R,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID129445479
Molecular FormulaC26H35ClN2O3
Molecular Weight459.03 g/mol
Exact Mass458.23
IUPAC Name(3R,3aS,4S,4aR,5R,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@@H](O)[C@H]23)CC1
InChIInChI=1S/C26H35ClN2O3/c1-16-7-8-19(27)14-21(16)29-11-9-28(10-12-29)15-20-23-22(32-25(20)31)13-18-6-4-5-17(2)26(18,3)24(23)30/h6-8,14,17,20,22-24,30H,4-5,9-13,15H2,1-3H3/t17-,20+,22-,23-,24+,26-/m1/s1
InChIKeyAQMMEIYJVYEMNA-POGPOUSASA-N
XLogP4.06
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.03
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aS,4S,4aR,5R,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-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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Related Compounds

(3R,3aR,4S,4aR,5S,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163074728
(3S,3aS,4R,4aR,5R,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 40806805
(3aS,4S,4aR,5R,9aR)-3-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 154808937
(3R,3aS,4R,4aR,5R,9aR)-3-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 6351383
(3S,3aS,4S,4aR,5R,9aR)-3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 51447802
(3aS,4S,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 131664577
(3S,3aS,4R,4aR,5S,9aR)-3-[(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7086980
(3S,3aR,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163076365
(3S,3aR,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163055849
(3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 131664902
(3S,3aR,4S,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163077289
4-hydroxy-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 4296196

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,4aR,5R,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-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 (3R,3aS,4S,4aR,5R,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 129445479) is (3R,3aS,4S,4aR,5R,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-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 (3R,3aS,4S,4aR,5R,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-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 (3R,3aS,4S,4aR,5R,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is Cc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@@H](O)[C@H]23)CC1.
What is the InChIKey of (3R,3aS,4S,4aR,5R,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-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 AQMMEIYJVYEMNA-POGPOUSASA-N. The full InChI is InChI=1S/C26H35ClN2O3/c1-16-7-8-19(27)14-21(16)29-11-9-28(10-12-29)15-20-23-22(32-25(20)31)13-18-6-4-5-17(2)26(18,3)24(23)30/h6-8,14,17,20,22-24,30H,4-5,9-13,15H2,1-3H3/t17-,20+,22-,23-,24+,26-/m1/s1.
What are the key properties of (3R,3aS,4S,4aR,5R,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3R,3aS,4S,4aR,5R,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-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 459.03 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,4aR,5R,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-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 129445479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).