(1S,8S,15R,16S)-4,11-dibromo-16-methoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxylic acid

C19H14Br2O4 — CID 132604203

IUPAC(1S,8S,15R,16S)-4,11-dibromo-16-methoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxylic acid
SMILESCOC(=O)[C@H]1[C@H]2c3ccc(Br)cc3[C@H](c3ccc(Br)cc32)[C@H]1C(=O)O
InChIInChI=1S/C19H14Br2O4/c1-25-19(24)17-15-11-5-3-8(20)6-12(11)14(16(17)18(22)23)10-4-2-9(21)7-13(10)15/h2-7,14-17H,1H3,(H,22,23)/t14-,15-,16+,17-/m0/s1
InChIKeyLTAKVZMTBZJRLB-NXOAAHMSSA-N
MW466.13 g/mol
LogP4.29
Rot. Bonds2

About (1S,8S,15R,16S)-4,11-dibromo-16-methoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxylic acid

(1S,8S,15R,16S)-4,11-dibromo-16-methoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxylic acid (PubChem CID 132604203) has the molecular formula C19H14Br2O4 and a molecular weight of 466.13 g/mol. Its IUPAC name is (1S,8S,15R,16S)-4,11-dibromo-16-methoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxylic acid.

Molecular Properties

Compound Name(1S,8S,15R,16S)-4,11-dibromo-16-methoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxylic acid
PubChem CID132604203
Molecular FormulaC19H14Br2O4
Molecular Weight466.13 g/mol
Exact Mass463.93
IUPAC Name(1S,8S,15R,16S)-4,11-dibromo-16-methoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxylic acid
SMILESCOC(=O)[C@H]1[C@H]2c3ccc(Br)cc3[C@H](c3ccc(Br)cc32)[C@H]1C(=O)O
InChIInChI=1S/C19H14Br2O4/c1-25-19(24)17-15-11-5-3-8(20)6-12(11)14(16(17)18(22)23)10-4-2-9(21)7-13(10)15/h2-7,14-17H,1H3,(H,22,23)/t14-,15-,16+,17-/m0/s1
InChIKeyLTAKVZMTBZJRLB-NXOAAHMSSA-N
XLogP4.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.13
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,8S,15R,16S)-4,11-dibromo-16-methoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxylic acid with MolForge

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Related Compounds

dimethyl (1S,5S,8S,12S,19R,20R)-hexacyclo[10.6.2.15,8.02,11.04,9.013,18]henicosa-2(11),3,9,13,15,17-hexaene-19,20-dicarboxylate
CID 124525436
methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
CID 158369582
(16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate
CID 174182960
methyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 53375261
methyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate
CID 146246442
16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 2828002
methyl (1R,9R,16S)-4-bromo-14-oxo-8,10-dioxatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,11(15)-tetraene-16-carboxylate
CID 72736692
N-(4-bromo-2-methoxyphenyl)-2-hydrazinyl-2-oxoacetamide
CID 19845044
7-bromo-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane
CID 67942184
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
trans-(1R,2R)-2-(5-bromo-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 93299464
(15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 163163146

Frequently Asked Questions

What is the IUPAC name of (1S,8S,15R,16S)-4,11-dibromo-16-methoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxylic acid?
The IUPAC name of (1S,8S,15R,16S)-4,11-dibromo-16-methoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxylic acid (CID 132604203) is (1S,8S,15R,16S)-4,11-dibromo-16-methoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxylic acid.
What is the SMILES notation for (1S,8S,15R,16S)-4,11-dibromo-16-methoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxylic acid?
The canonical SMILES for (1S,8S,15R,16S)-4,11-dibromo-16-methoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxylic acid is COC(=O)[C@H]1[C@H]2c3ccc(Br)cc3[C@H](c3ccc(Br)cc32)[C@H]1C(=O)O.
What is the InChIKey of (1S,8S,15R,16S)-4,11-dibromo-16-methoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxylic acid?
The InChIKey is LTAKVZMTBZJRLB-NXOAAHMSSA-N. The full InChI is InChI=1S/C19H14Br2O4/c1-25-19(24)17-15-11-5-3-8(20)6-12(11)14(16(17)18(22)23)10-4-2-9(21)7-13(10)15/h2-7,14-17H,1H3,(H,22,23)/t14-,15-,16+,17-/m0/s1.
What are the key properties of (1S,8S,15R,16S)-4,11-dibromo-16-methoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxylic acid?
(1S,8S,15R,16S)-4,11-dibromo-16-methoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxylic acid has a molecular weight of 466.13 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,15R,16S)-4,11-dibromo-16-methoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15-carboxylic acid is sourced from PubChem (CID 132604203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).