(2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one

C17H32O2Si — CID 10357243

IUPAC(2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
SMILESC[C@@H]1[C@H]2C(=O)CC[C@H](C)[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O2Si/c1-11-8-9-14(18)16-12(2)15(10-13(11)16)19-20(6,7)17(3,4)5/h11-13,15-16H,8-10H2,1-7H3/t11-,12-,13-,15+,16+/m0/s1
InChIKeyNYZKWKBIRKBTIF-UNPMEBSKSA-N
MW296.53 g/mol
LogP4.65
Rot. Bonds2

About (2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one

(2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one (PubChem CID 10357243) has the molecular formula C17H32O2Si and a molecular weight of 296.53 g/mol. Its IUPAC name is (2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one.

Molecular Properties

Compound Name(2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
PubChem CID10357243
Molecular FormulaC17H32O2Si
Molecular Weight296.53 g/mol
Exact Mass296.22
IUPAC Name(2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
SMILESC[C@@H]1[C@H]2C(=O)CC[C@H](C)[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O2Si/c1-11-8-9-14(18)16-12(2)15(10-13(11)16)19-20(6,7)17(3,4)5/h11-13,15-16H,8-10H2,1-7H3/t11-,12-,13-,15+,16+/m0/s1
InChIKeyNYZKWKBIRKBTIF-UNPMEBSKSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.53
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 10362626
(3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 11231781
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one
CID 102300600
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11333985
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
(1S,5R,6S)-6-methylbicyclo[3.1.0]hexan-2-one
CID 58906730
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 57088463
cis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 15109329
(3aS,3bR,6aS,7aR)-7-methyl-3,3a,3b,4,5,6a,7,7a-octahydro-2H-cyclopenta[a]pentalene-1,6-dione
CID 12882597
(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 11558490
tert-butyl-dimethyl-[(1-methyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)oxy]silane
CID 20678371
methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 134835118

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The IUPAC name of (2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one (CID 10357243) is (2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one.
What is the SMILES notation for (2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The canonical SMILES for (2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one is C[C@@H]1[C@H]2C(=O)CC[C@H](C)[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The InChIKey is NYZKWKBIRKBTIF-UNPMEBSKSA-N. The full InChI is InChI=1S/C17H32O2Si/c1-11-8-9-14(18)16-12(2)15(10-13(11)16)19-20(6,7)17(3,4)5/h11-13,15-16H,8-10H2,1-7H3/t11-,12-,13-,15+,16+/m0/s1.
What are the key properties of (2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
(2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one has a molecular weight of 296.53 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one is sourced from PubChem (CID 10357243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).