(2R,5S)-10-(3-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane

C18H26ClNO4 — CID 139204675

IUPAC(2R,5S)-10-(3-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(c1cccc(Cl)c1)COO2
InChIInChI=1S/C18H26ClNO4/c1-13(2)17-8-7-14(3)10-18(17)23-21-11-20(12-22-24-18)16-6-4-5-15(19)9-16/h4-6,9,13-14,17H,7-8,10-12H2,1-3H3/t14-,17+/m1/s1
InChIKeyDXMKZPOJJOLOPS-PBHICJAKSA-N
MW355.86 g/mol
LogP4.76
Rot. Bonds2

About (2R,5S)-10-(3-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane

(2R,5S)-10-(3-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane (PubChem CID 139204675) has the molecular formula C18H26ClNO4 and a molecular weight of 355.86 g/mol. Its IUPAC name is (2R,5S)-10-(3-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane.

Molecular Properties

Compound Name(2R,5S)-10-(3-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
PubChem CID139204675
Molecular FormulaC18H26ClNO4
Molecular Weight355.86 g/mol
Exact Mass355.16
IUPAC Name(2R,5S)-10-(3-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(c1cccc(Cl)c1)COO2
InChIInChI=1S/C18H26ClNO4/c1-13(2)17-8-7-14(3)10-18(17)23-21-11-20(12-22-24-18)16-6-4-5-15(19)9-16/h4-6,9,13-14,17H,7-8,10-12H2,1-3H3/t14-,17+/m1/s1
InChIKeyDXMKZPOJJOLOPS-PBHICJAKSA-N
XLogP4.76
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1s,4r)-10-(4-Fluorophenyl)-4-methyl-1-(propan-2-yl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 139600052
7'-(4-Chlorophenyl)spiro[adamantane-2,3'-[1,2,4,5,7]tetraoxazocane]
CID 155814032
7'-(3-Chlorophenyl)spiro[adamantane-2,3'-[1,2,4,5,7]tetraoxazocane]
CID 155817066
(2S,5R)-10-(4-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 139204674
(1s,4r)-10-(3-Fluorophenyl)-4-methyl-1-(propan-2-yl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 139600054
10-(3-Chlorophenyl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 138455268
11-(3-Chlorophenyl)-8,9,13,14-tetraoxa-11-azaspiro[6.7]tetradecane
CID 138455278
(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-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 154699255
(2R,5S)-10-(4-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 139204676
7'-(4-Chlorophenyl)spiro[bicyclo[2.2.1]heptane-2,3'-[1,2,4,5,7]tetraoxazocane]
CID 139599987
7'-(3-Chlorophenyl)spiro[bicyclo[2.2.1]heptane-2,3'-[1,2,4,5,7]tetraoxazocane]
CID 139599988

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-10-(3-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane?
The IUPAC name of (2R,5S)-10-(3-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane (CID 139204675) is (2R,5S)-10-(3-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-(3-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane?
The canonical SMILES for (2R,5S)-10-(3-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(c1cccc(Cl)c1)COO2.
What is the InChIKey of (2R,5S)-10-(3-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane?
The InChIKey is DXMKZPOJJOLOPS-PBHICJAKSA-N. The full InChI is InChI=1S/C18H26ClNO4/c1-13(2)17-8-7-14(3)10-18(17)23-21-11-20(12-22-24-18)16-6-4-5-15(19)9-16/h4-6,9,13-14,17H,7-8,10-12H2,1-3H3/t14-,17+/m1/s1.
What are the key properties of (2R,5S)-10-(3-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane?
(2R,5S)-10-(3-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane has a molecular weight of 355.86 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-10-(3-chlorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane is sourced from PubChem (CID 139204675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).