(1S,2S,3S,6R,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-ol

C20H36O2Si — CID 139115209

IUPAC(1S,2S,3S,6R,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-ol
SMILESCC1(C)C[C@H]2C[C@@]23[C@@H]1[C@H]1[C@H](CC[C@H]1O[Si](C)(C)C(C)(C)C)[C@@H]3O
InChIInChI=1S/C20H36O2Si/c1-18(2,3)23(6,7)22-14-9-8-13-15(14)16-19(4,5)10-12-11-20(12,16)17(13)21/h12-17,21H,8-11H2,1-7H3/t12-,13-,14+,15-,16+,17-,20-/m0/s1
InChIKeyAACSTLHQFNJYHK-ONXWYGRMSA-N
MW336.59 g/mol
LogP4.83
Rot. Bonds2

About (1S,2S,3S,6R,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-ol

(1S,2S,3S,6R,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-ol (PubChem CID 139115209) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (1S,2S,3S,6R,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-ol.

Molecular Properties

Compound Name(1S,2S,3S,6R,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-ol
PubChem CID139115209
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(1S,2S,3S,6R,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-ol
SMILESCC1(C)C[C@H]2C[C@@]23[C@@H]1[C@H]1[C@H](CC[C@H]1O[Si](C)(C)C(C)(C)C)[C@@H]3O
InChIInChI=1S/C20H36O2Si/c1-18(2,3)23(6,7)22-14-9-8-13-15(14)16-19(4,5)10-12-11-20(12,16)17(13)21/h12-17,21H,8-11H2,1-7H3/t12-,13-,14+,15-,16+,17-,20-/m0/s1
InChIKeyAACSTLHQFNJYHK-ONXWYGRMSA-N
XLogP4.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.59
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,6R,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-ol with MolForge

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Related Compounds

(1S,3aS,3bR,6aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol
CID 11595524
(1S,3aS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol
CID 134865091
(1S,3aS,3bS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol
CID 134889098
(1S,2R,3S,6S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-ol
CID 42612111
(1R,3R,4S,6S,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-hydroxypropyl)tricyclo[4.3.0.01,3]nonan-7-ol
CID 46191799
(1R,5S,6R,9S,10R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-6,11,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadecan-13-ol
CID 177545669

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6R,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-ol?
The IUPAC name of (1S,2S,3S,6R,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-ol (CID 139115209) is (1S,2S,3S,6R,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-ol.
What is the SMILES notation for (1S,2S,3S,6R,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-ol?
The canonical SMILES for (1S,2S,3S,6R,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-ol is CC1(C)C[C@H]2C[C@@]23[C@@H]1[C@H]1[C@H](CC[C@H]1O[Si](C)(C)C(C)(C)C)[C@@H]3O.
What is the InChIKey of (1S,2S,3S,6R,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-ol?
The InChIKey is AACSTLHQFNJYHK-ONXWYGRMSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-18(2,3)23(6,7)22-14-9-8-13-15(14)16-19(4,5)10-12-11-20(12,16)17(13)21/h12-17,21H,8-11H2,1-7H3/t12-,13-,14+,15-,16+,17-,20-/m0/s1.
What are the key properties of (1S,2S,3S,6R,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-ol?
(1S,2S,3S,6R,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-ol has a molecular weight of 336.59 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6R,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-ol is sourced from PubChem (CID 139115209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).