tert-butyl (1S,2S,3S,4S,7R,9R,11S)-hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate

C19H26O3 — CID 163320186

IUPACtert-butyl (1S,2S,3S,4S,7R,9R,11S)-hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate
SMILESCC(C)(C)OOC(=O)[C@]12CC[C@@H]3C4C1C1C5CC[C@@H]([C@@H]14)[C@@H]3[C@H]52
InChIInChI=1S/C19H26O3/c1-18(2,3)22-21-17(20)19-7-6-9-11-8-4-5-10(15(11)19)14-12(8)13(9)16(14)19/h8-16H,4-7H2,1-3H3/t8-,9+,10?,11+,12-,13?,14?,15+,16?,19+/m1/s1
InChIKeyLRPCKCZCVCPXJI-BIRDXUHTSA-N
MW302.41 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl (1S,2S,3S,4S,7R,9R,11S)-hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate

tert-butyl (1S,2S,3S,4S,7R,9R,11S)-hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate (PubChem CID 163320186) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is tert-butyl (1S,2S,3S,4S,7R,9R,11S)-hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate.

Molecular Properties

Compound Nametert-butyl (1S,2S,3S,4S,7R,9R,11S)-hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate
PubChem CID163320186
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Nametert-butyl (1S,2S,3S,4S,7R,9R,11S)-hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate
SMILESCC(C)(C)OOC(=O)[C@]12CC[C@@H]3C4C1C1C5CC[C@@H]([C@@H]14)[C@@H]3[C@H]52
InChIInChI=1S/C19H26O3/c1-18(2,3)22-21-17(20)19-7-6-9-11-8-4-5-10(15(11)19)14-12(8)13(9)16(14)19/h8-16H,4-7H2,1-3H3/t8-,9+,10?,11+,12-,13?,14?,15+,16?,19+/m1/s1
InChIKeyLRPCKCZCVCPXJI-BIRDXUHTSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,2S,3S,4S,7R,9R,11S)-hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate with MolForge

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Related Compounds

tert-butyl (1S,2S,3S,4S,7R,8S,9R,11S)-hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate
CID 10040615
tert-butyl 2-methylprop-2-eneperoxoate
CID 14092181
tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate
CID 125425759
trans-tert-butyl (1S,2R)-1,2-diaminocyclopentane-1-carboxylate
CID 68828762
tert-butylperoxycarbonyloxy (2-methylpropan-2-yl)oxy carbonate
CID 154021556
tert-butyl 1-hydroxycyclopentane-1-carboxylate
CID 86626433
tert-butyl 2-methylpropaneperoxoate
CID 160633746
ditert-butyl 2-methylpropanediperoxoate
CID 101280540
tert-butyl 1-amino-5-hydroxycyclooctane-1-carboxylate
CID 155469441
tert-butyl (1R,3R,4R)-1-amino-3,4-dimethylcyclohexane-1-carboxylate
CID 125426362
4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate
CID 146665710
tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 142653726

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,3S,4S,7R,9R,11S)-hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate?
The IUPAC name of tert-butyl (1S,2S,3S,4S,7R,9R,11S)-hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate (CID 163320186) is tert-butyl (1S,2S,3S,4S,7R,9R,11S)-hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate.
What is the SMILES notation for tert-butyl (1S,2S,3S,4S,7R,9R,11S)-hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate?
The canonical SMILES for tert-butyl (1S,2S,3S,4S,7R,9R,11S)-hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate is CC(C)(C)OOC(=O)[C@]12CC[C@@H]3C4C1C1C5CC[C@@H]([C@@H]14)[C@@H]3[C@H]52.
What is the InChIKey of tert-butyl (1S,2S,3S,4S,7R,9R,11S)-hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate?
The InChIKey is LRPCKCZCVCPXJI-BIRDXUHTSA-N. The full InChI is InChI=1S/C19H26O3/c1-18(2,3)22-21-17(20)19-7-6-9-11-8-4-5-10(15(11)19)14-12(8)13(9)16(14)19/h8-16H,4-7H2,1-3H3/t8-,9+,10?,11+,12-,13?,14?,15+,16?,19+/m1/s1.
What are the key properties of tert-butyl (1S,2S,3S,4S,7R,9R,11S)-hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate?
tert-butyl (1S,2S,3S,4S,7R,9R,11S)-hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate has a molecular weight of 302.41 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,3S,4S,7R,9R,11S)-hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate is sourced from PubChem (CID 163320186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).