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

C19H25NO4 — CID 155806114

IUPAC7-(2-methylphenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]
SMILESCc1ccccc1N1COOC2(OOC1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C19H25NO4/c1-13-4-2-3-5-18(13)20-11-21-23-19(24-22-12-20)16-7-14-6-15(9-16)10-17(19)8-14/h2-5,14-17H,6-12H2,1H3
InChIKeyODFPVTPIXDKQEO-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.78
Rot. Bonds1

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

7-(2-methylphenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane] (PubChem CID 155806114) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 7-(2-methylphenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane].

Molecular Properties

Compound Name7-(2-methylphenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]
PubChem CID155806114
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name7-(2-methylphenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]
SMILESCc1ccccc1N1COOC2(OOC1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C19H25NO4/c1-13-4-2-3-5-18(13)20-11-21-23-19(24-22-12-20)16-7-14-6-15(9-16)10-17(19)8-14/h2-5,14-17H,6-12H2,1H3
InChIKeyODFPVTPIXDKQEO-UHFFFAOYSA-N
XLogP3.78
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.78
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
7'-(3-Chlorophenyl)spiro[adamantane-2,3'-[1,2,4,5,7]tetraoxazocane]
CID 155817066
7'-(2-Fluorophenyl)spiro[adamantane-2,3'-[1,2,4,5,7]tetraoxazocane]
CID 167530513
6'-Phenylspiro[adamantane-2,2'-[1,3,4,8,6]tetraoxazocane]
CID 139204679

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylphenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]?
The IUPAC name of 7-(2-methylphenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane] (CID 155806114) is 7-(2-methylphenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane].
What is the SMILES notation for 7-(2-methylphenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]?
The canonical SMILES for 7-(2-methylphenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane] is Cc1ccccc1N1COOC2(OOC1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 7-(2-methylphenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]?
The InChIKey is ODFPVTPIXDKQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-13-4-2-3-5-18(13)20-11-21-23-19(24-22-12-20)16-7-14-6-15(9-16)10-17(19)8-14/h2-5,14-17H,6-12H2,1H3.
What are the key properties of 7-(2-methylphenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]?
7-(2-methylphenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane] has a molecular weight of 331.41 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylphenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane] is sourced from PubChem (CID 155806114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).