(1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane

C37H35O2PS — CID 10897120

IUPAC(1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
SMILESCC1(C)[C@@H]2CC[C@]13CS[C@H](c1ccccc1P(=O)(c1cccc4ccccc14)c1cccc4ccccc14)O[C@@H]3C2
InChIInChI=1S/C37H35O2PS/c1-36(2)27-21-22-37(36)24-41-35(39-34(37)23-27)30-17-7-8-18-33(30)40(38,31-19-9-13-25-11-3-5-15-28(25)31)32-20-10-14-26-12-4-6-16-29(26)32/h3-20,27,34-35H,21-24H2,1-2H3/t27-,34-,35-,37-/m1/s1
InChIKeyYJZIHURAKDCEPK-LXRASGKSSA-N
MW574.73 g/mol
LogP8.59
Rot. Bonds4

About (1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane

(1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane (PubChem CID 10897120) has the molecular formula C37H35O2PS and a molecular weight of 574.73 g/mol. Its IUPAC name is (1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane.

Molecular Properties

Compound Name(1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
PubChem CID10897120
Molecular FormulaC37H35O2PS
Molecular Weight574.73 g/mol
Exact Mass574.21
IUPAC Name(1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
SMILESCC1(C)[C@@H]2CC[C@]13CS[C@H](c1ccccc1P(=O)(c1cccc4ccccc14)c1cccc4ccccc14)O[C@@H]3C2
InChIInChI=1S/C37H35O2PS/c1-36(2)27-21-22-37(36)24-41-35(39-34(37)23-27)30-17-7-8-18-33(30)40(38,31-19-9-13-25-11-3-5-15-28(25)31)32-20-10-14-26-12-4-6-16-29(26)32/h3-20,27,34-35H,21-24H2,1-2H3/t27-,34-,35-,37-/m1/s1
InChIKeyYJZIHURAKDCEPK-LXRASGKSSA-N
XLogP8.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane?
The IUPAC name of (1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane (CID 10897120) is (1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane.
What is the SMILES notation for (1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane?
The canonical SMILES for (1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane is CC1(C)[C@@H]2CC[C@]13CS[C@H](c1ccccc1P(=O)(c1cccc4ccccc14)c1cccc4ccccc14)O[C@@H]3C2.
What is the InChIKey of (1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane?
The InChIKey is YJZIHURAKDCEPK-LXRASGKSSA-N. The full InChI is InChI=1S/C37H35O2PS/c1-36(2)27-21-22-37(36)24-41-35(39-34(37)23-27)30-17-7-8-18-33(30)40(38,31-19-9-13-25-11-3-5-15-28(25)31)32-20-10-14-26-12-4-6-16-29(26)32/h3-20,27,34-35H,21-24H2,1-2H3/t27-,34-,35-,37-/m1/s1.
What are the key properties of (1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane?
(1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane has a molecular weight of 574.73 g/mol, XLogP of 8.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane is sourced from PubChem (CID 10897120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).