6-tert-butyl-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene

C26H20O — CID 155929972

IUPAC6-tert-butyl-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
SMILESCC(C)(C)c1ccc2c(c1)oc1c2cc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C26H20O/c1-26(2,3)18-10-12-19-21-13-17-8-7-15-5-4-6-16-9-11-20(24(17)23(15)16)25(21)27-22(19)14-18/h4-14H,1-3H3
InChIKeyBRFUIXCLARCOHP-UHFFFAOYSA-N
MW348.44 g/mol
LogP7.78
Rot. Bonds

About 6-tert-butyl-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene

6-tert-butyl-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 155929972) has the molecular formula C26H20O and a molecular weight of 348.44 g/mol. Its IUPAC name is 6-tert-butyl-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name6-tert-butyl-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
PubChem CID155929972
Molecular FormulaC26H20O
Molecular Weight348.44 g/mol
Exact Mass348.15
IUPAC Name6-tert-butyl-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
SMILESCC(C)(C)c1ccc2c(c1)oc1c2cc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C26H20O/c1-26(2,3)18-10-12-19-21-13-17-8-7-15-5-4-6-16-9-11-20(24(17)23(15)16)25(21)27-22(19)14-18/h4-14H,1-3H3
InChIKeyBRFUIXCLARCOHP-UHFFFAOYSA-N
XLogP7.78
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.44
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene with MolForge

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Related Compounds

6,15,24-tritert-butyl-9,18,27-trioxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
CID 163848105
7,20-ditert-butyl-24-(3-tert-butylphenyl)-3-oxa-24-azaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene
CID 118133911
3-bromo-7-tert-butyldibenzofuran
CID 134401866
8-N,23-N-bis(3-tert-butylphenyl)-8-N,23-N-bis(3,5-dimethylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155363248
4-(3-bromo-7-tert-butyldibenzofuran-4-yl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 170412906
7-tert-butyl-1-[(7-tert-butylpyren-1-yl)methyl]pyrene
CID 177442206
2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556266
3,5-dioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-one
CID 139608551
1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 71414007
7,21-bis(4-tert-butylphenyl)-13,27-bis(2,6-dimethylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaene;13,27-bis(4-tert-butylphenyl)-5,19-bis(2,6-dimethylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaene;13,27-bis(4-tert-butylphenyl)-7,21-bis(2,6-dimethylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaene;6,20-bis(4-tert-butylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene
CID 159475699
3,8-dioxapentacyclo[12.6.2.02,9.011,21.018,22]docosa-1(21),2(9),5,10,12,14(22),15,17,19-nonaene-4,7-dione
CID 142705506
9-tert-butylnaphtho[2,3-b][1]benzofuran
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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 6-tert-butyl-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene (CID 155929972) is 6-tert-butyl-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 6-tert-butyl-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 6-tert-butyl-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene is CC(C)(C)c1ccc2c(c1)oc1c2cc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 6-tert-butyl-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?
The InChIKey is BRFUIXCLARCOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O/c1-26(2,3)18-10-12-19-21-13-17-8-7-15-5-4-6-16-9-11-20(24(17)23(15)16)25(21)27-22(19)14-18/h4-14H,1-3H3.
What are the key properties of 6-tert-butyl-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?
6-tert-butyl-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene has a molecular weight of 348.44 g/mol, XLogP of 7.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 155929972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).