[(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 4-bromobenzoate

C35H39BrO11 — CID 134149310

IUPAC[(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 4-bromobenzoate
SMILESCC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)c1ccc(Br)cc1)[C@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O
InChIInChI=1S/C35H39BrO11/c1-19-12-17-26(43-21(3)38)34(18-42-20(2)37)30(46-32(41)23-10-8-7-9-11-23)28(45-31(40)24-13-15-25(36)16-14-24)27-29(44-22(4)39)35(19,34)47-33(27,5)6/h7-11,13-16,19,26-30H,12,17-18H2,1-6H3/t19-,26+,27-,28-,29-,30-,34+,35-/m1/s1
InChIKeyLUYKGIQLRVMDDJ-PDMHLDIHSA-N
MW715.59 g/mol
LogP5.22
Rot. Bonds8

About [(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 4-bromobenzoate

[(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 4-bromobenzoate (PubChem CID 134149310) has the molecular formula C35H39BrO11 and a molecular weight of 715.59 g/mol. Its IUPAC name is [(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 4-bromobenzoate
PubChem CID134149310
Molecular FormulaC35H39BrO11
Molecular Weight715.59 g/mol
Exact Mass714.17
IUPAC Name[(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 4-bromobenzoate
SMILESCC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)c1ccc(Br)cc1)[C@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O
InChIInChI=1S/C35H39BrO11/c1-19-12-17-26(43-21(3)38)34(18-42-20(2)37)30(46-32(41)23-10-8-7-9-11-23)28(45-31(40)24-13-15-25(36)16-14-24)27-29(44-22(4)39)35(19,34)47-33(27,5)6/h7-11,13-16,19,26-30H,12,17-18H2,1-6H3/t19-,26+,27-,28-,29-,30-,34+,35-/m1/s1
InChIKeyLUYKGIQLRVMDDJ-PDMHLDIHSA-N
XLogP5.22
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.59
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 4-bromobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 4-bromobenzoate?
The IUPAC name of [(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 4-bromobenzoate (CID 134149310) is [(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 4-bromobenzoate.
What is the SMILES notation for [(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 4-bromobenzoate?
The canonical SMILES for [(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 4-bromobenzoate is CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)c1ccc(Br)cc1)[C@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O.
What is the InChIKey of [(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 4-bromobenzoate?
The InChIKey is LUYKGIQLRVMDDJ-PDMHLDIHSA-N. The full InChI is InChI=1S/C35H39BrO11/c1-19-12-17-26(43-21(3)38)34(18-42-20(2)37)30(46-32(41)23-10-8-7-9-11-23)28(45-31(40)24-13-15-25(36)16-14-24)27-29(44-22(4)39)35(19,34)47-33(27,5)6/h7-11,13-16,19,26-30H,12,17-18H2,1-6H3/t19-,26+,27-,28-,29-,30-,34+,35-/m1/s1.
What are the key properties of [(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 4-bromobenzoate?
[(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 4-bromobenzoate has a molecular weight of 715.59 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 4-bromobenzoate is sourced from PubChem (CID 134149310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).