7-phenylspiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]

C18H23NO4 — CID 139204679

IUPAC7-phenylspiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]
SMILESc1ccc(N2COOC3(OOC2)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C18H23NO4/c1-2-4-17(5-3-1)19-11-20-22-18(23-21-12-19)15-7-13-6-14(9-15)10-16(18)8-13/h1-5,13-16H,6-12H2
InChIKeySLBJZTWMBQRGEZ-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.47
Rot. Bonds1

About 7-phenylspiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]

7-phenylspiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane] (PubChem CID 139204679) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 7-phenylspiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane].

Molecular Properties

Compound Name7-phenylspiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]
PubChem CID139204679
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name7-phenylspiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]
SMILESc1ccc(N2COOC3(OOC2)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C18H23NO4/c1-2-4-17(5-3-1)19-11-20-22-18(23-21-12-19)15-7-13-6-14(9-15)10-16(18)8-13/h1-5,13-16H,6-12H2
InChIKeySLBJZTWMBQRGEZ-UHFFFAOYSA-N
XLogP3.47
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.47
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
(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-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
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
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
(2R,5S)-10-(2-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 154699255
5-Adamantyl-3-phenyloxazoline
CID 129790266

Frequently Asked Questions

What is the IUPAC name of 7-phenylspiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]?
The IUPAC name of 7-phenylspiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane] (CID 139204679) is 7-phenylspiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane].
What is the SMILES notation for 7-phenylspiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]?
The canonical SMILES for 7-phenylspiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane] is c1ccc(N2COOC3(OOC2)C2CC4CC(C2)CC3C4)cc1.
What is the InChIKey of 7-phenylspiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]?
The InChIKey is SLBJZTWMBQRGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-2-4-17(5-3-1)19-11-20-22-18(23-21-12-19)15-7-13-6-14(9-15)10-16(18)8-13/h1-5,13-16H,6-12H2.
What are the key properties of 7-phenylspiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]?
7-phenylspiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane] has a molecular weight of 317.38 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenylspiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane] is sourced from PubChem (CID 139204679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).