7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]

C18H22ClNO4 — CID 155817066

IUPAC7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]
SMILESClc1cccc(N2COOC3(OOC2)C2CC4CC(C2)CC3C4)c1
InChIInChI=1S/C18H22ClNO4/c19-16-2-1-3-17(9-16)20-10-21-23-18(24-22-11-20)14-5-12-4-13(7-14)8-15(18)6-12/h1-3,9,12-15H,4-8,10-11H2
InChIKeyCNEXUFZWWVOLFB-UHFFFAOYSA-N
MW351.83 g/mol
LogP4.12
Rot. Bonds1

About 7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]

7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane] (PubChem CID 155817066) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is 7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane].

Molecular Properties

Compound Name7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]
PubChem CID155817066
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Name7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]
SMILESClc1cccc(N2COOC3(OOC2)C2CC4CC(C2)CC3C4)c1
InChIInChI=1S/C18H22ClNO4/c19-16-2-1-3-17(9-16)20-10-21-23-18(24-22-11-20)14-5-12-4-13(7-14)8-15(18)6-12/h1-3,9,12-15H,4-8,10-11H2
InChIKeyCNEXUFZWWVOLFB-UHFFFAOYSA-N
XLogP4.12
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 54.12
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

7'-(4-Fluorophenyl)spiro[adamantane-2,3'-[1,2,4,5,7]tetraoxazocane]
CID 139204671
7-(4-Methylphenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]
CID 139204673
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
7'-(2-Fluorophenyl)spiro[adamantane-2,3'-[1,2,4,5,7]tetraoxazocane]
CID 167530513
7'-(2-Methylphenyl)spiro[adamantane-2,3'-[1,2,4,5,7]tetraoxazocane]
CID 155806114
(1s,4r)-10-(4-Chlorophenyl)-4-methyl-1-(propan-2-yl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 139204677
6'-Phenylspiro[adamantane-2,2'-[1,3,4,8,6]tetraoxazocane]
CID 139204679
(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 7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]?
The IUPAC name of 7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane] (CID 155817066) is 7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane].
What is the SMILES notation for 7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]?
The canonical SMILES for 7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane] is Clc1cccc(N2COOC3(OOC2)C2CC4CC(C2)CC3C4)c1.
What is the InChIKey of 7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]?
The InChIKey is CNEXUFZWWVOLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO4/c19-16-2-1-3-17(9-16)20-10-21-23-18(24-22-11-20)14-5-12-4-13(7-14)8-15(18)6-12/h1-3,9,12-15H,4-8,10-11H2.
What are the key properties of 7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]?
7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane] has a molecular weight of 351.83 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane] is sourced from PubChem (CID 155817066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).