[(1R,2S,9S,10R,11R,12S,13R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate

C32H56O6Si2 — CID 101384355

IUPAC[(1R,2S,9S,10R,11R,12S,13R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate
SMILESCC(=O)O[C@H]1CC2C(C)=CCC[C@]2(C)[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)OC[C@@]12C3=O
InChIInChI=1S/C32H56O6Si2/c1-20-16-15-17-30(9)22(20)18-23(36-21(2)33)32-19-35-31(10,27(32)34)26(38-40(13,14)29(6,7)8)24(25(30)32)37-39(11,12)28(3,4)5/h16,22-26H,15,17-19H2,1-14H3/t22?,23-,24+,25+,26-,30-,31+,32+/m0/s1
InChIKeyTWENDLPZHXNPQP-CCKMTZCFSA-N
MW592.97 g/mol
LogP7.44
Rot. Bonds5

About [(1R,2S,9S,10R,11R,12S,13R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate

[(1R,2S,9S,10R,11R,12S,13R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate (PubChem CID 101384355) has the molecular formula C32H56O6Si2 and a molecular weight of 592.97 g/mol. Its IUPAC name is [(1R,2S,9S,10R,11R,12S,13R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,9S,10R,11R,12S,13R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate
PubChem CID101384355
Molecular FormulaC32H56O6Si2
Molecular Weight592.97 g/mol
Exact Mass592.36
IUPAC Name[(1R,2S,9S,10R,11R,12S,13R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate
SMILESCC(=O)O[C@H]1CC2C(C)=CCC[C@]2(C)[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)OC[C@@]12C3=O
InChIInChI=1S/C32H56O6Si2/c1-20-16-15-17-30(9)22(20)18-23(36-21(2)33)32-19-35-31(10,27(32)34)26(38-40(13,14)29(6,7)8)24(25(30)32)37-39(11,12)28(3,4)5/h16,22-26H,15,17-19H2,1-14H3/t22?,23-,24+,25+,26-,30-,31+,32+/m0/s1
InChIKeyTWENDLPZHXNPQP-CCKMTZCFSA-N
XLogP7.44
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.97
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,9S,10R,11R,12S,13R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate with MolForge

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Related Compounds

[(1S,2R,6R,7S,8R,9S)-7,8-dimethoxy-5,9-dimethyl-12-oxo-10-oxatricyclo[7.2.1.01,6]dodec-4-en-2-yl] acetate
CID 134864656
[(1R,2R,4S,6R,8S,12R,13S,14R,15R,16S,17S)-15,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-9,13,17-trimethyl-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-12-yl] acetate
CID 25089949
[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
CID 15168730
[(3S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 90741491
[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-[tert-butyl(dimethyl)silyl]oxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate
CID 10995639
[(1S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3-(3-oxobutyl)cyclohexyl] acetate
CID 11058065
[(3aR,6S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl] acetate
CID 101358834
[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate
CID 21335008
(1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 135037738
[(1S,2R,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] acetate
CID 163010377
(3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate
CID 4135982
[5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-[(2-methylpropan-2-yl)oxy]-3-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 135077260

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,9S,10R,11R,12S,13R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate?
The IUPAC name of [(1R,2S,9S,10R,11R,12S,13R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate (CID 101384355) is [(1R,2S,9S,10R,11R,12S,13R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate.
What is the SMILES notation for [(1R,2S,9S,10R,11R,12S,13R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate?
The canonical SMILES for [(1R,2S,9S,10R,11R,12S,13R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate is CC(=O)O[C@H]1CC2C(C)=CCC[C@]2(C)[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)OC[C@@]12C3=O.
What is the InChIKey of [(1R,2S,9S,10R,11R,12S,13R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate?
The InChIKey is TWENDLPZHXNPQP-CCKMTZCFSA-N. The full InChI is InChI=1S/C32H56O6Si2/c1-20-16-15-17-30(9)22(20)18-23(36-21(2)33)32-19-35-31(10,27(32)34)26(38-40(13,14)29(6,7)8)24(25(30)32)37-39(11,12)28(3,4)5/h16,22-26H,15,17-19H2,1-14H3/t22?,23-,24+,25+,26-,30-,31+,32+/m0/s1.
What are the key properties of [(1R,2S,9S,10R,11R,12S,13R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate?
[(1R,2S,9S,10R,11R,12S,13R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate has a molecular weight of 592.97 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,9S,10R,11R,12S,13R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate is sourced from PubChem (CID 101384355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).