(1R,2S,6R,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one

C22H42O3Si2 — CID 134949282

IUPAC(1R,2S,6R,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one
SMILESC[C@@H]1CO[Si](C)(C)[C@@H]2[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@]3(C)CC[C@]12C(=O)C3
InChIInChI=1S/C22H42O3Si2/c1-16-15-25-26(6,7)19-17(10-13-24-27(8,9)20(2,3)4)21(5)11-12-22(16,19)18(23)14-21/h16-17,19H,10-15H2,1-9H3/t16-,17-,19-,21-,22-/m1/s1
InChIKeyWVNOSFGJCMONME-HUEXKOPYSA-N
MW410.75 g/mol
LogP6.02
Rot. Bonds4

About (1R,2S,6R,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one

(1R,2S,6R,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one (PubChem CID 134949282) has the molecular formula C22H42O3Si2 and a molecular weight of 410.75 g/mol. Its IUPAC name is (1R,2S,6R,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one.

Molecular Properties

Compound Name(1R,2S,6R,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one
PubChem CID134949282
Molecular FormulaC22H42O3Si2
Molecular Weight410.75 g/mol
Exact Mass410.27
IUPAC Name(1R,2S,6R,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one
SMILESC[C@@H]1CO[Si](C)(C)[C@@H]2[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@]3(C)CC[C@]12C(=O)C3
InChIInChI=1S/C22H42O3Si2/c1-16-15-25-26(6,7)19-17(10-13-24-27(8,9)20(2,3)4)21(5)11-12-22(16,19)18(23)14-21/h16-17,19H,10-15H2,1-9H3/t16-,17-,19-,21-,22-/m1/s1
InChIKeyWVNOSFGJCMONME-HUEXKOPYSA-N
XLogP6.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.75
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one with MolForge

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Related Compounds

(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 10572730
(1R,2S,6R,7S,8S,9S)-9-acetyl-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-9-prop-2-enyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one
CID 134949283
(4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one
CID 9973554
(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,13-dione
CID 58456567
CID 70059239
CID 70059239
6-[1-[Tert-butyl(dimethyl)silyl]oxybutyl]-1,1,4a,5,6-pentamethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 173715984
(4bS)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one
CID 359571
7-[Tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one
CID 3337458
(4aR,4bS,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-one
CID 10499908
(2S,3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4a,7,7-pentamethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one
CID 10545962
(1R,4aR,4bS,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8-tetramethyl-2,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-one
CID 10596712
(1S,4aR,4bS,7R,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8-tetramethyl-2,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-one
CID 10739291

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one?
The IUPAC name of (1R,2S,6R,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one (CID 134949282) is (1R,2S,6R,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one.
What is the SMILES notation for (1R,2S,6R,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one?
The canonical SMILES for (1R,2S,6R,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one is C[C@@H]1CO[Si](C)(C)[C@@H]2[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@]3(C)CC[C@]12C(=O)C3.
What is the InChIKey of (1R,2S,6R,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one?
The InChIKey is WVNOSFGJCMONME-HUEXKOPYSA-N. The full InChI is InChI=1S/C22H42O3Si2/c1-16-15-25-26(6,7)19-17(10-13-24-27(8,9)20(2,3)4)21(5)11-12-22(16,19)18(23)14-21/h16-17,19H,10-15H2,1-9H3/t16-,17-,19-,21-,22-/m1/s1.
What are the key properties of (1R,2S,6R,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one?
(1R,2S,6R,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one has a molecular weight of 410.75 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodecan-10-one is sourced from PubChem (CID 134949282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).