(2R,5S)-10-(4-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane

C36H52Cl2N2O8 — CID 139204676

IUPAC(2R,5S)-10-(4-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
SMILESCC(C)[C@@H]1CC[C@@H](C)CC12OOCN(c1ccc(Cl)cc1)COO2.CC(C)[C@@H]1CC[C@@H](C)CC12OOCN(c1ccc(Cl)cc1)COO2
InChIInChI=1S/2C18H26ClNO4/c2*1-13(2)17-9-4-14(3)10-18(17)23-21-11-20(12-22-24-18)16-7-5-15(19)6-8-16/h2*5-8,13-14,17H,4,9-12H2,1-3H3/t2*14-,17+/m11/s1
InChIKeyLBXMJXLJHMUAMK-CQPISWAASA-N
MW711.72 g/mol
LogP9.52
Rot. Bonds4

About (2R,5S)-10-(4-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane

(2R,5S)-10-(4-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane (PubChem CID 139204676) has the molecular formula C36H52Cl2N2O8 and a molecular weight of 711.72 g/mol. Its IUPAC name is (2R,5S)-10-(4-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane.

Molecular Properties

Compound Name(2R,5S)-10-(4-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
PubChem CID139204676
Molecular FormulaC36H52Cl2N2O8
Molecular Weight711.72 g/mol
Exact Mass710.31
IUPAC Name(2R,5S)-10-(4-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
SMILESCC(C)[C@@H]1CC[C@@H](C)CC12OOCN(c1ccc(Cl)cc1)COO2.CC(C)[C@@H]1CC[C@@H](C)CC12OOCN(c1ccc(Cl)cc1)COO2
InChIInChI=1S/2C18H26ClNO4/c2*1-13(2)17-9-4-14(3)10-18(17)23-21-11-20(12-22-24-18)16-7-5-15(19)6-8-16/h2*5-8,13-14,17H,4,9-12H2,1-3H3/t2*14-,17+/m11/s1
InChIKeyLBXMJXLJHMUAMK-CQPISWAASA-N
XLogP9.52
TPSA80.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.72
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,5S)-10-(4-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane with MolForge

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

Launch Full Analysis

Related Compounds

7'-(4-Chlorophenyl)spiro[adamantane-2,3'-[1,2,4,5,7]tetraoxazocane]
CID 155814032
(1S,4R)-10-(3-chlorophenyl)-4-methyl-1-(propan-2-yl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 139204675
(1s,4r)-10-(4-Chlorophenyl)-4-methyl-1-(propan-2-yl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 139204677
(2R,5S)-10-(2-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 154699256

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-10-(4-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane?
The IUPAC name of (2R,5S)-10-(4-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane (CID 139204676) is (2R,5S)-10-(4-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane.
What is the SMILES notation for (2R,5S)-10-(4-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane?
The canonical SMILES for (2R,5S)-10-(4-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane is CC(C)[C@@H]1CC[C@@H](C)CC12OOCN(c1ccc(Cl)cc1)COO2.CC(C)[C@@H]1CC[C@@H](C)CC12OOCN(c1ccc(Cl)cc1)COO2.
What is the InChIKey of (2R,5S)-10-(4-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane?
The InChIKey is LBXMJXLJHMUAMK-CQPISWAASA-N. The full InChI is InChI=1S/2C18H26ClNO4/c2*1-13(2)17-9-4-14(3)10-18(17)23-21-11-20(12-22-24-18)16-7-5-15(19)6-8-16/h2*5-8,13-14,17H,4,9-12H2,1-3H3/t2*14-,17+/m11/s1.
What are the key properties of (2R,5S)-10-(4-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane?
(2R,5S)-10-(4-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane has a molecular weight of 711.72 g/mol, XLogP of 9.52, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-10-(4-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane is sourced from PubChem (CID 139204676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).