1-hydroperoxytricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene

C13H16O2 — CID 134995789

IUPAC1-hydroperoxytricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
SMILESOOC12CCCCc3cccc(c31)CC2
InChIInChI=1S/C13H16O2/c14-15-13-8-2-1-4-10-5-3-6-11(7-9-13)12(10)13/h3,5-6,14H,1-2,4,7-9H2
InChIKeyYSHZTAOJCAQCGY-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.04
Rot. Bonds1

About 1-hydroperoxytricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene

1-hydroperoxytricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene (PubChem CID 134995789) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-hydroperoxytricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene.

Molecular Properties

Compound Name1-hydroperoxytricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
PubChem CID134995789
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name1-hydroperoxytricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
SMILESOOC12CCCCc3cccc(c31)CC2
InChIInChI=1S/C13H16O2/c14-15-13-8-2-1-4-10-5-3-6-11(7-9-13)12(10)13/h3,5-6,14H,1-2,4,7-9H2
InChIKeyYSHZTAOJCAQCGY-UHFFFAOYSA-N
XLogP3.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),5(36),6,8,13(35),14,16,21,23,25(34),29,31-dodecaene-33,34,35,36-tetrol
CID 14976551
1,2,3,4-tetrahydronaphthalene
CID 174531863
2-hydroperoxy-2-methylpropane;1,2,3,4-tetrahydronaphthalene
CID 174902843
1,2-dimethyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 143727519
5-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 15751789
azane;1,2,3,4-tetrahydronaphthalene
CID 22598116
2-methyl-2-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-1-thiol
CID 143727529
8-fluoro-1-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-ol
CID 84736450
(1S)-1-[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-ol
CID 10957368
tricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene-3,18-diol
CID 132501157
1,8-dimethyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 84721905
11-methoxybicyclo[5.3.1]undeca-1(11),7,9-triene
CID 14737390

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxytricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The IUPAC name of 1-hydroperoxytricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene (CID 134995789) is 1-hydroperoxytricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene.
What is the SMILES notation for 1-hydroperoxytricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The canonical SMILES for 1-hydroperoxytricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene is OOC12CCCCc3cccc(c31)CC2.
What is the InChIKey of 1-hydroperoxytricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The InChIKey is YSHZTAOJCAQCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c14-15-13-8-2-1-4-10-5-3-6-11(7-9-13)12(10)13/h3,5-6,14H,1-2,4,7-9H2.
What are the key properties of 1-hydroperoxytricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
1-hydroperoxytricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene has a molecular weight of 204.27 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxytricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene is sourced from PubChem (CID 134995789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).