[(1S,9R,11S,12S,13R,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl 4-bromo-1-ethylpyrazole-3-carboxylate

C24H29BrN2O4 — CID 124716885

IUPAC[(1S,9R,11S,12S,13R,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl 4-bromo-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(Br)c(C(=O)OC[C@@]23CO[C@@H]4c5ccccc5O[C@](C)(C[C@@H]2C)[C@H]4[C@H]3C)n1
InChIInChI=1S/C24H29BrN2O4/c1-5-27-11-17(25)20(26-27)22(28)30-13-24-12-29-21-16-8-6-7-9-18(16)31-23(4,10-14(24)2)19(21)15(24)3/h6-9,11,14-15,19,21H,5,10,12-13H2,1-4H3/t14-,15+,19-,21+,23+,24-/m0/s1
InChIKeyVBAFVMCTAYYKPV-MLGGYGHPSA-N
MW489.41 g/mol
LogP5.02
Rot. Bonds4

About [(1S,9R,11S,12S,13R,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl 4-bromo-1-ethylpyrazole-3-carboxylate

[(1S,9R,11S,12S,13R,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl 4-bromo-1-ethylpyrazole-3-carboxylate (PubChem CID 124716885) has the molecular formula C24H29BrN2O4 and a molecular weight of 489.41 g/mol. Its IUPAC name is [(1S,9R,11S,12S,13R,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl 4-bromo-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[(1S,9R,11S,12S,13R,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl 4-bromo-1-ethylpyrazole-3-carboxylate
PubChem CID124716885
Molecular FormulaC24H29BrN2O4
Molecular Weight489.41 g/mol
Exact Mass488.13
IUPAC Name[(1S,9R,11S,12S,13R,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl 4-bromo-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(Br)c(C(=O)OC[C@@]23CO[C@@H]4c5ccccc5O[C@](C)(C[C@@H]2C)[C@H]4[C@H]3C)n1
InChIInChI=1S/C24H29BrN2O4/c1-5-27-11-17(25)20(26-27)22(28)30-13-24-12-29-21-16-8-6-7-9-18(16)31-23(4,10-14(24)2)19(21)15(24)3/h6-9,11,14-15,19,21H,5,10,12-13H2,1-4H3/t14-,15+,19-,21+,23+,24-/m0/s1
InChIKeyVBAFVMCTAYYKPV-MLGGYGHPSA-N
XLogP5.02
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.41
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,9R,11S,12S,13R,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl 4-bromo-1-ethylpyrazole-3-carboxylate with MolForge

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Related Compounds

[(1S,9R,11R,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate
CID 18390578
[(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate
CID 42502773
[(1S,9S,11R,12S,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate
CID 98122977
[(1S,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate
CID 11874098
[(1S,9S,11S,12R,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate
CID 18390652
[(1S,9R,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl acetate
CID 40543423
[(1S,9R,11S,12R,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl acetate
CID 40543419
[(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl N-cyclohexylcarbamate
CID 1212111
[(1S,9S,11R,12S,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl N-cyclohexylcarbamate
CID 98121032
[(1S,9R,11S,12S,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol
CID 40543417
N-(1-adamantyl)-4-bromo-1-ethylpyrazole-3-carboxamide
CID 19267269
[(1R,9S,12S,14R)-9-methyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol
CID 929018

Frequently Asked Questions

What is the IUPAC name of [(1S,9R,11S,12S,13R,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl 4-bromo-1-ethylpyrazole-3-carboxylate?
The IUPAC name of [(1S,9R,11S,12S,13R,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl 4-bromo-1-ethylpyrazole-3-carboxylate (CID 124716885) is [(1S,9R,11S,12S,13R,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl 4-bromo-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for [(1S,9R,11S,12S,13R,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl 4-bromo-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for [(1S,9R,11S,12S,13R,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl 4-bromo-1-ethylpyrazole-3-carboxylate is CCn1cc(Br)c(C(=O)OC[C@@]23CO[C@@H]4c5ccccc5O[C@](C)(C[C@@H]2C)[C@H]4[C@H]3C)n1.
What is the InChIKey of [(1S,9R,11S,12S,13R,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl 4-bromo-1-ethylpyrazole-3-carboxylate?
The InChIKey is VBAFVMCTAYYKPV-MLGGYGHPSA-N. The full InChI is InChI=1S/C24H29BrN2O4/c1-5-27-11-17(25)20(26-27)22(28)30-13-24-12-29-21-16-8-6-7-9-18(16)31-23(4,10-14(24)2)19(21)15(24)3/h6-9,11,14-15,19,21H,5,10,12-13H2,1-4H3/t14-,15+,19-,21+,23+,24-/m0/s1.
What are the key properties of [(1S,9R,11S,12S,13R,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl 4-bromo-1-ethylpyrazole-3-carboxylate?
[(1S,9R,11S,12S,13R,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl 4-bromo-1-ethylpyrazole-3-carboxylate has a molecular weight of 489.41 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9R,11S,12S,13R,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl 4-bromo-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 124716885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).