(1R,2S,5R)-2-[2-[(6S,7R)-2,2-dimethyl-7-phenyl-6-phenylselanyl-1,4-oxazepan-4-yl]propan-2-yl]-5-methylcyclohexan-1-ol

C29H41NO2Se — CID 139192203

IUPAC(1R,2S,5R)-2-[2-[(6S,7R)-2,2-dimethyl-7-phenyl-6-phenylselanyl-1,4-oxazepan-4-yl]propan-2-yl]-5-methylcyclohexan-1-ol
SMILESC[C@@H]1CC[C@@H](C(C)(C)N2C[C@H]([Se]c3ccccc3)[C@@H](c3ccccc3)OC(C)(C)C2)[C@H](O)C1
InChIInChI=1S/C29H41NO2Se/c1-21-16-17-24(25(31)18-21)29(4,5)30-19-26(33-23-14-10-7-11-15-23)27(32-28(2,3)20-30)22-12-8-6-9-13-22/h6-15,21,24-27,31H,16-20H2,1-5H3/t21-,24-,25-,26+,27-/m1/s1
InChIKeyWCCGQCWXSVJVCS-SMKMGKIVSA-N
MW514.61 g/mol
LogP5.23
Rot. Bonds5

About (1R,2S,5R)-2-[2-[(6S,7R)-2,2-dimethyl-7-phenyl-6-phenylselanyl-1,4-oxazepan-4-yl]propan-2-yl]-5-methylcyclohexan-1-ol

(1R,2S,5R)-2-[2-[(6S,7R)-2,2-dimethyl-7-phenyl-6-phenylselanyl-1,4-oxazepan-4-yl]propan-2-yl]-5-methylcyclohexan-1-ol (PubChem CID 139192203) has the molecular formula C29H41NO2Se and a molecular weight of 514.61 g/mol. Its IUPAC name is (1R,2S,5R)-2-[2-[(6S,7R)-2,2-dimethyl-7-phenyl-6-phenylselanyl-1,4-oxazepan-4-yl]propan-2-yl]-5-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,5R)-2-[2-[(6S,7R)-2,2-dimethyl-7-phenyl-6-phenylselanyl-1,4-oxazepan-4-yl]propan-2-yl]-5-methylcyclohexan-1-ol
PubChem CID139192203
Molecular FormulaC29H41NO2Se
Molecular Weight514.61 g/mol
Exact Mass515.23
IUPAC Name(1R,2S,5R)-2-[2-[(6S,7R)-2,2-dimethyl-7-phenyl-6-phenylselanyl-1,4-oxazepan-4-yl]propan-2-yl]-5-methylcyclohexan-1-ol
SMILESC[C@@H]1CC[C@@H](C(C)(C)N2C[C@H]([Se]c3ccccc3)[C@@H](c3ccccc3)OC(C)(C)C2)[C@H](O)C1
InChIInChI=1S/C29H41NO2Se/c1-21-16-17-24(25(31)18-21)29(4,5)30-19-26(33-23-14-10-7-11-15-23)27(32-28(2,3)20-30)22-12-8-6-9-13-22/h6-15,21,24-27,31H,16-20H2,1-5H3/t21-,24-,25-,26+,27-/m1/s1
InChIKeyWCCGQCWXSVJVCS-SMKMGKIVSA-N
XLogP5.23
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,5R)-2-[2-[(6S,7R)-2,2-dimethyl-7-phenyl-6-phenylselanyl-1,4-oxazepan-4-yl]propan-2-yl]-5-methylcyclohexan-1-ol with MolForge

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Related Compounds

[(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexyl]methanol
CID 118729883
[(1S,2R)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexyl]methanol
CID 118729884
(3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-6-methyl-3-phenyl-4,7-dihydro-2H-azepin-3-ol
CID 11485113
(1R,2S,5R)-2-[2-[(2S,6S)-7,7-dimethyl-2-phenyl-6-phenylselanyl-1,4-oxazepan-4-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 11991925
(1S,2R,5S)-5-methyl-2-[2-[(1S)-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol
CID 134913597
(3S,6R,8R,10S,13S,14R)-2,2,6,14-tetramethyl-13-phenyl-14-phenylselanyl-9,12-dioxa-1-azatricyclo[8.5.0.03,8]pentadecane
CID 139192205
(1R,2S,5R)-5-methyl-2-[2-[(7R)-7-methyl-7-phenyl-1,4-oxazepan-4-yl]propan-2-yl]cyclohexan-1-ol
CID 139192207
2-[(Dimethylamino)methyl]-4-phenylmethoxy-1-(4-propan-2-ylphenyl)cyclohexan-1-ol
CID 10134468
2-[(Dimethylamino)methyl]-1-(4-pentylphenyl)-4-phenylmethoxycyclohexan-1-ol
CID 10223249
2-[(Dimethylamino)methyl]-1-(4-ethylphenyl)-4-phenylmethoxycyclohexan-1-ol
CID 10270342
1-Diphenylmethoxy-2-[N-(4-hydroxymethylphenethyl)-N-methylamino]-2-methylpropane
CID 19775318
4-(2-Hydroxyethyl)-7,7-diphenyl-hexahydro-1,4-oxazepine
CID 20326630

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-[2-[(6S,7R)-2,2-dimethyl-7-phenyl-6-phenylselanyl-1,4-oxazepan-4-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
The IUPAC name of (1R,2S,5R)-2-[2-[(6S,7R)-2,2-dimethyl-7-phenyl-6-phenylselanyl-1,4-oxazepan-4-yl]propan-2-yl]-5-methylcyclohexan-1-ol (CID 139192203) is (1R,2S,5R)-2-[2-[(6S,7R)-2,2-dimethyl-7-phenyl-6-phenylselanyl-1,4-oxazepan-4-yl]propan-2-yl]-5-methylcyclohexan-1-ol.
What is the SMILES notation for (1R,2S,5R)-2-[2-[(6S,7R)-2,2-dimethyl-7-phenyl-6-phenylselanyl-1,4-oxazepan-4-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
The canonical SMILES for (1R,2S,5R)-2-[2-[(6S,7R)-2,2-dimethyl-7-phenyl-6-phenylselanyl-1,4-oxazepan-4-yl]propan-2-yl]-5-methylcyclohexan-1-ol is C[C@@H]1CC[C@@H](C(C)(C)N2C[C@H]([Se]c3ccccc3)[C@@H](c3ccccc3)OC(C)(C)C2)[C@H](O)C1.
What is the InChIKey of (1R,2S,5R)-2-[2-[(6S,7R)-2,2-dimethyl-7-phenyl-6-phenylselanyl-1,4-oxazepan-4-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
The InChIKey is WCCGQCWXSVJVCS-SMKMGKIVSA-N. The full InChI is InChI=1S/C29H41NO2Se/c1-21-16-17-24(25(31)18-21)29(4,5)30-19-26(33-23-14-10-7-11-15-23)27(32-28(2,3)20-30)22-12-8-6-9-13-22/h6-15,21,24-27,31H,16-20H2,1-5H3/t21-,24-,25-,26+,27-/m1/s1.
What are the key properties of (1R,2S,5R)-2-[2-[(6S,7R)-2,2-dimethyl-7-phenyl-6-phenylselanyl-1,4-oxazepan-4-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
(1R,2S,5R)-2-[2-[(6S,7R)-2,2-dimethyl-7-phenyl-6-phenylselanyl-1,4-oxazepan-4-yl]propan-2-yl]-5-methylcyclohexan-1-ol has a molecular weight of 514.61 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-[2-[(6S,7R)-2,2-dimethyl-7-phenyl-6-phenylselanyl-1,4-oxazepan-4-yl]propan-2-yl]-5-methylcyclohexan-1-ol is sourced from PubChem (CID 139192203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).