7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-bicyclo[2.2.1]heptane]

C15H18ClNO4 — CID 139599988

IUPAC7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-bicyclo[2.2.1]heptane]
SMILESClc1cccc(N2COOC3(CC4CCC3C4)OOC2)c1
InChIInChI=1S/C15H18ClNO4/c16-13-2-1-3-14(7-13)17-9-18-20-15(21-19-10-17)8-11-4-5-12(15)6-11/h1-3,7,11-12H,4-6,8-10H2
InChIKeyBREKVORGYPCYLH-UHFFFAOYSA-N
MW311.76 g/mol
LogP3.49
Rot. Bonds1

About 7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-bicyclo[2.2.1]heptane]

7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-bicyclo[2.2.1]heptane] (PubChem CID 139599988) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-bicyclo[2.2.1]heptane].

Molecular Properties

Compound Name7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-bicyclo[2.2.1]heptane]
PubChem CID139599988
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-bicyclo[2.2.1]heptane]
SMILESClc1cccc(N2COOC3(CC4CCC3C4)OOC2)c1
InChIInChI=1S/C15H18ClNO4/c16-13-2-1-3-14(7-13)17-9-18-20-15(21-19-10-17)8-11-4-5-12(15)6-11/h1-3,7,11-12H,4-6,8-10H2
InChIKeyBREKVORGYPCYLH-UHFFFAOYSA-N
XLogP3.49
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-bicyclo[2.2.1]heptane] with MolForge

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Related Compounds

(1S,4R)-10-(3-chlorophenyl)-4-methyl-1-(propan-2-yl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 139204675
7'-(4-Fluorophenyl)spiro[bicyclo[2.2.1]heptane-2,3'-[1,2,4,5,7]tetraoxazocane]
CID 139599986
10-(3-Chlorophenyl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 138455268
(1s,4r)-10-(4-Chlorophenyl)-4-methyl-1-(propan-2-yl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 139204677
7'-Phenylspiro[bicyclo[2.2.1]heptane-2,3'-[1,2,4,5,7]tetraoxazocane]
CID 139599963
7'-(4-Chlorophenyl)spiro[bicyclo[2.2.1]heptane-2,3'-[1,2,4,5,7]tetraoxazocane]
CID 139599987
(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'-bicyclo[2.2.1]heptane]?
The IUPAC name of 7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-bicyclo[2.2.1]heptane] (CID 139599988) is 7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-bicyclo[2.2.1]heptane].
What is the SMILES notation for 7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-bicyclo[2.2.1]heptane]?
The canonical SMILES for 7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-bicyclo[2.2.1]heptane] is Clc1cccc(N2COOC3(CC4CCC3C4)OOC2)c1.
What is the InChIKey of 7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-bicyclo[2.2.1]heptane]?
The InChIKey is BREKVORGYPCYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c16-13-2-1-3-14(7-13)17-9-18-20-15(21-19-10-17)8-11-4-5-12(15)6-11/h1-3,7,11-12H,4-6,8-10H2.
What are the key properties of 7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-bicyclo[2.2.1]heptane]?
7-(3-chlorophenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-bicyclo[2.2.1]heptane] has a molecular weight of 311.76 g/mol, XLogP of 3.49, 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'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 139599988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).