dimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate

C28H26Br2O8 — CID 10628018

IUPACdimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate
SMILESCOC(=O)C12C3C4C5C6C7C8C5C5(OC(C)=O)C9C(C%10C(C89C(=O)OC)C7(Br)C(OC(C)=O)(C63)C%101)C2C45Br
InChIInChI=1S/C28H26Br2O8/c1-5(31)37-27-13-7-8-12-15(13)23(21(33)35-3)18-10-9(19(23)27)17-24(22(34)36-4)16(11(7)25(17,27)29)14(8)28(20(10)24,26(12,18)30)38-6(2)32/h7-20H,1-4H3
InChIKeyHSTZQWDYILALSA-UHFFFAOYSA-N
MW650.32 g/mol
LogP1.95
Rot. Bonds4

About dimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate

dimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate (PubChem CID 10628018) has the molecular formula C28H26Br2O8 and a molecular weight of 650.32 g/mol. Its IUPAC name is dimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate
PubChem CID10628018
Molecular FormulaC28H26Br2O8
Molecular Weight650.32 g/mol
Exact Mass648.00
IUPAC Namedimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate
SMILESCOC(=O)C12C3C4C5C6C7C8C5C5(OC(C)=O)C9C(C%10C(C89C(=O)OC)C7(Br)C(OC(C)=O)(C63)C%101)C2C45Br
InChIInChI=1S/C28H26Br2O8/c1-5(31)37-27-13-7-8-12-15(13)23(21(33)35-3)18-10-9(19(23)27)17-24(22(34)36-4)16(11(7)25(17,27)29)14(8)28(20(10)24,26(12,18)30)38-6(2)32/h7-20H,1-4H3
InChIKeyHSTZQWDYILALSA-UHFFFAOYSA-N
XLogP1.95
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze dimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate with MolForge

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Related Compounds

dimethyl (1R,2R,3S,4R,5R,6R,7S,8R,9S,10S,11S,12R,13R,14S,15R,16S,17S,18S,19R,20S)-8,19-diacetyloxy-9,18-dibromo-11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate
CID 10930555
methyl 15-acetyl-3,13-dihydroxy-7,12-bis[(2,2,2-trifluoroacetyl)oxy]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carboxylate
CID 10627624
methyl prismane-1-carboxylate
CID 102022545
(2-methylcuban-1-yl) acetate
CID 15274685
methyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate
CID 125041651
dimethyl 11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate
CID 14381409
(1S,2R,3R,4S,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,16S,17R,18S,19S,20R)-1,4,17-tribromo-2,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane
CID 11071773
methyl (2'S,3'S,6'S,7'R)-1'-bromospiro[1,3-dithiolane-2,10'-pentacyclo[4.4.0.02,5.03,8.04,7]decane]-4'-carboxylate
CID 99723067
methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate
CID 98554819
dimethyl (1S,2S,3S,4R,5S,6R,7R,8S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-2,4-dicarboxylate
CID 124763820
methyl 4-(aminomethyl)cubane-1-carboxylate
CID 59460933
(1S,2S,3S,4S,7S,8S)-3,8-bis(methoxycarbonyl)tricyclo[5.1.0.02,4]oct-5-ene-3,8-dicarboxylic acid
CID 101115278

Frequently Asked Questions

What is the IUPAC name of dimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate?
The IUPAC name of dimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate (CID 10628018) is dimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate.
What is the SMILES notation for dimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate?
The canonical SMILES for dimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate is COC(=O)C12C3C4C5C6C7C8C5C5(OC(C)=O)C9C(C%10C(C89C(=O)OC)C7(Br)C(OC(C)=O)(C63)C%101)C2C45Br.
What is the InChIKey of dimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate?
The InChIKey is HSTZQWDYILALSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Br2O8/c1-5(31)37-27-13-7-8-12-15(13)23(21(33)35-3)18-10-9(19(23)27)17-24(22(34)36-4)16(11(7)25(17,27)29)14(8)28(20(10)24,26(12,18)30)38-6(2)32/h7-20H,1-4H3.
What are the key properties of dimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate?
dimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate has a molecular weight of 650.32 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate is sourced from PubChem (CID 10628018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).