7-tert-butyl-6-methyl-4-(trideuteriomethyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

C26H24O — CID 153286283

IUPAC7-tert-butyl-6-methyl-4-(trideuteriomethyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
SMILES[2H]C([2H])([2H])c1cc(C)c(C(C)(C)C)c2oc3ccc4ccc5ccccc5c4c3c12
InChIInChI=1S/C26H24O/c1-15-14-16(2)24(26(3,4)5)25-21(15)23-20(27-25)13-12-18-11-10-17-8-6-7-9-19(17)22(18)23/h6-14H,1-5H3/i1D3
InChIKeyXRWJLQJAAXDFDZ-FIBGUPNXSA-N
MW355.50 g/mol
LogP7.81
Rot. Bonds1

About 7-tert-butyl-6-methyl-4-(trideuteriomethyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

7-tert-butyl-6-methyl-4-(trideuteriomethyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (PubChem CID 153286283) has the molecular formula C26H24O and a molecular weight of 355.50 g/mol. Its IUPAC name is 7-tert-butyl-6-methyl-4-(trideuteriomethyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.

Molecular Properties

Compound Name7-tert-butyl-6-methyl-4-(trideuteriomethyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
PubChem CID153286283
Molecular FormulaC26H24O
Molecular Weight355.50 g/mol
Exact Mass355.20
IUPAC Name7-tert-butyl-6-methyl-4-(trideuteriomethyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
SMILES[2H]C([2H])([2H])c1cc(C)c(C(C)(C)C)c2oc3ccc4ccc5ccccc5c4c3c12
InChIInChI=1S/C26H24O/c1-15-14-16(2)24(26(3,4)5)25-21(15)23-20(27-25)13-12-18-11-10-17-8-6-7-9-19(17)22(18)23/h6-14H,1-5H3/i1D3
InChIKeyXRWJLQJAAXDFDZ-FIBGUPNXSA-N
XLogP7.81
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.50
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran;8-tert-butyl-9-methyl-11-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran;10-tert-butyl-9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran;5-tert-butyl-6-methyl-8-(trideuteriomethyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene;8-tert-butyl-7-methyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene;10-tert-butyl-9-methyl-7-(trideuteriomethyl)phenanthro[1,2-b][1]benzofuran
CID 160855138
16-oxaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 118131021
2-(5-tert-butyl-2-methylphenyl)-1-methylbenzo[e][1]benzofuran
CID 144609178
3,4-dimethyl-1-(trideuteriomethyl)dibenzofuran
CID 167687599
5-tert-butyl-6-methyl-18-(trideuteriomethyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
CID 160733631
1-tert-butyl-2-methylnaphthalene
CID 3019593
2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium
CID 140827689
13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 140946482
6-tert-butyl-1,7-dimethyl-3-(trideuteriomethyl)dibenzofuran
CID 160733628
21-tert-butyl-20-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 146820800
10-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 24939091
6-methyl-7-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)-9-oxa-5-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 176823822

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-6-methyl-4-(trideuteriomethyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The IUPAC name of 7-tert-butyl-6-methyl-4-(trideuteriomethyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (CID 153286283) is 7-tert-butyl-6-methyl-4-(trideuteriomethyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.
What is the SMILES notation for 7-tert-butyl-6-methyl-4-(trideuteriomethyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The canonical SMILES for 7-tert-butyl-6-methyl-4-(trideuteriomethyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is [2H]C([2H])([2H])c1cc(C)c(C(C)(C)C)c2oc3ccc4ccc5ccccc5c4c3c12.
What is the InChIKey of 7-tert-butyl-6-methyl-4-(trideuteriomethyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The InChIKey is XRWJLQJAAXDFDZ-FIBGUPNXSA-N. The full InChI is InChI=1S/C26H24O/c1-15-14-16(2)24(26(3,4)5)25-21(15)23-20(27-25)13-12-18-11-10-17-8-6-7-9-19(17)22(18)23/h6-14H,1-5H3/i1D3.
What are the key properties of 7-tert-butyl-6-methyl-4-(trideuteriomethyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
7-tert-butyl-6-methyl-4-(trideuteriomethyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene has a molecular weight of 355.50 g/mol, XLogP of 7.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-6-methyl-4-(trideuteriomethyl)-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is sourced from PubChem (CID 153286283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).