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

C26H24O — CID 160733631

IUPAC5-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
SMILES[2H]C([2H])([2H])c1ccc2c(ccc3ccc4c5ccc(C)c(C(C)(C)C)c5oc4c32)c1
InChIInChI=1S/C26H24O/c1-15-6-11-19-18(14-15)9-8-17-10-13-20-21-12-7-16(2)23(26(3,4)5)25(21)27-24(20)22(17)19/h6-14H,1-5H3/i1D3
InChIKeyIDZAXAVNOOMDHW-FIBGUPNXSA-N
MW355.50 g/mol
LogP7.81
Rot. Bonds1

About 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

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 (PubChem CID 160733631) has the molecular formula C26H24O and a molecular weight of 355.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID160733631
Molecular FormulaC26H24O
Molecular Weight355.50 g/mol
Exact Mass355.20
IUPAC Name5-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
SMILES[2H]C([2H])([2H])c1ccc2c(ccc3ccc4c5ccc(C)c(C(C)(C)C)c5oc4c32)c1
InChIInChI=1S/C26H24O/c1-15-6-11-19-18(14-15)9-8-17-10-13-20-21-12-7-16(2)23(26(3,4)5)25(21)27-24(20)22(17)19/h6-14H,1-5H3/i1D3
InChIKeyIDZAXAVNOOMDHW-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

6-tert-butyl-1,7-dimethyl-3-(trideuteriomethyl)dibenzofuran
CID 160733628
10-tert-butyl-3-(1,1-dideuterio-2,2-dimethylpropyl)-9-methylnaphtho[1,2-b][1]benzofuran
CID 157443925
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
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
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
8-tert-butyl-7-methyl-2-phenyl-[1]benzofuro[2,3-b]pyridine
CID 172534782
6-tert-butyl-3-isocyano-7-methyl-4-naphthalen-2-yldibenzofuran
CID 172534769
CID 162452766
CID 162452766
5-(4-methylphenyl)-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
CID 142315579
2-(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-decaen-5-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450230
4-(2,2-dimethylpropyl)-1-methyl-2-(6-methyl-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-decaen-5-yl)pyridin-1-ium
CID 167357663
CID 169040327
CID 169040327

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1ccc2c(ccc3ccc4c5ccc(C)c(C(C)(C)C)c5oc4c32)c1.
What is the InChIKey of 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?
The InChIKey is IDZAXAVNOOMDHW-FIBGUPNXSA-N. The full InChI is InChI=1S/C26H24O/c1-15-6-11-19-18(14-15)9-8-17-10-13-20-21-12-7-16(2)23(26(3,4)5)25(21)27-24(20)22(17)19/h6-14H,1-5H3/i1D3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 160733631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).