(1S,2R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,11,11-trimethylbicyclo[4.4.1]undeca-3,8-diene-1,2-diol

C20H36O3Si — CID 11314171

IUPAC(1S,2R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,11,11-trimethylbicyclo[4.4.1]undeca-3,8-diene-1,2-diol
SMILESCC1=CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=CC[C@@](O)([C@@H]1O)C2(C)C
InChIInChI=1S/C20H36O3Si/c1-14-11-12-15-16(23-24(7,8)18(2,3)4)10-9-13-20(22,17(14)21)19(15,5)6/h9-11,15-17,21-22H,12-13H2,1-8H3/t15-,16-,17+,20+/m0/s1
InChIKeyLQHGGSDTTNIKJC-MIALQEHNSA-N
MW352.59 g/mol
LogP4.42
Rot. Bonds2

About (1S,2R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,11,11-trimethylbicyclo[4.4.1]undeca-3,8-diene-1,2-diol

(1S,2R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,11,11-trimethylbicyclo[4.4.1]undeca-3,8-diene-1,2-diol (PubChem CID 11314171) has the molecular formula C20H36O3Si and a molecular weight of 352.59 g/mol. Its IUPAC name is (1S,2R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,11,11-trimethylbicyclo[4.4.1]undeca-3,8-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,11,11-trimethylbicyclo[4.4.1]undeca-3,8-diene-1,2-diol
PubChem CID11314171
Molecular FormulaC20H36O3Si
Molecular Weight352.59 g/mol
Exact Mass352.24
IUPAC Name(1S,2R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,11,11-trimethylbicyclo[4.4.1]undeca-3,8-diene-1,2-diol
SMILESCC1=CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=CC[C@@](O)([C@@H]1O)C2(C)C
InChIInChI=1S/C20H36O3Si/c1-14-11-12-15-16(23-24(7,8)18(2,3)4)10-9-13-20(22,17(14)21)19(15,5)6/h9-11,15-17,21-22H,12-13H2,1-8H3/t15-,16-,17+,20+/m0/s1
InChIKeyLQHGGSDTTNIKJC-MIALQEHNSA-N
XLogP4.42
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.59
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,11,11-trimethylbicyclo[4.4.1]undeca-3,8-diene-1,2-diol with MolForge

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Related Compounds

(1S,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-propan-2-ylcyclohept-3-ene-1,2-diol
CID 12034957
(1S,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-propan-2-ylcyclohept-3-ene-1,2-diol
CID 11301047
(1r,4Ar,6r,7r,8z,10s,11z,12as)-11-({[t-butyl-(dimethyl)silyl]oxy}methyl)-1,7-dimethyl-1,4,4a,5,6,7,10,12a-octahydrobenzo[10]annulene-6,7,10-triol
CID 129751485
(1r,4Ar,6s,7s,8z,10s,11z,12as)-11-(t-butyldimethylsilyloxymethyl)-1,7-dimethyl-1,4,4a,5,6,7,10,12a-octahydrobenzo[10]annulene-6,7,10-triol
CID 129757669
(2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-2-ol
CID 134865796
(1R,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,8,8-trimethyl-3-prop-2-enylbicyclo[5.1.0]oct-2-en-1-ol
CID 134952997
(1R,4S,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
CID 11794461
(1S,4R,4aS,5S,8aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol
CID 11163566
(4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol
CID 15834938
(2S,3aS,4R,5R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-propan-2-yl-7-[(1R,3R)-2,2,3-trimethylcyclopropyl]-8-trimethylsilyloxy-4,5,6,7-tetrahydro-3H-azulene-2,3a,4-triol
CID 173729482
(3aR,4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol
CID 10567894
(1R,4R,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
CID 10643760

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,11,11-trimethylbicyclo[4.4.1]undeca-3,8-diene-1,2-diol?
The IUPAC name of (1S,2R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,11,11-trimethylbicyclo[4.4.1]undeca-3,8-diene-1,2-diol (CID 11314171) is (1S,2R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,11,11-trimethylbicyclo[4.4.1]undeca-3,8-diene-1,2-diol.
What is the SMILES notation for (1S,2R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,11,11-trimethylbicyclo[4.4.1]undeca-3,8-diene-1,2-diol?
The canonical SMILES for (1S,2R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,11,11-trimethylbicyclo[4.4.1]undeca-3,8-diene-1,2-diol is CC1=CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=CC[C@@](O)([C@@H]1O)C2(C)C.
What is the InChIKey of (1S,2R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,11,11-trimethylbicyclo[4.4.1]undeca-3,8-diene-1,2-diol?
The InChIKey is LQHGGSDTTNIKJC-MIALQEHNSA-N. The full InChI is InChI=1S/C20H36O3Si/c1-14-11-12-15-16(23-24(7,8)18(2,3)4)10-9-13-20(22,17(14)21)19(15,5)6/h9-11,15-17,21-22H,12-13H2,1-8H3/t15-,16-,17+,20+/m0/s1.
What are the key properties of (1S,2R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,11,11-trimethylbicyclo[4.4.1]undeca-3,8-diene-1,2-diol?
(1S,2R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,11,11-trimethylbicyclo[4.4.1]undeca-3,8-diene-1,2-diol has a molecular weight of 352.59 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,11,11-trimethylbicyclo[4.4.1]undeca-3,8-diene-1,2-diol is sourced from PubChem (CID 11314171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).