(1R,1'R,2S,3'S,5'R,8'S,10'S)-2-[tert-butyl(dimethyl)silyl]oxy-3'-hydroxy-5,5-dimethylspiro[cyclohexane-1,4'-tetracyclo[6.2.1.01,5.05,10]undecane]-2'-one

C24H40O3Si — CID 46863239

IUPAC(1R,1'R,2S,3'S,5'R,8'S,10'S)-2-[tert-butyl(dimethyl)silyl]oxy-3'-hydroxy-5,5-dimethylspiro[cyclohexane-1,4'-tetracyclo[6.2.1.01,5.05,10]undecane]-2'-one
SMILESCC1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C1)[C@H](O)C(=O)[C@@]13C[C@H]4CC[C@@]21[C@@H]3C4
InChIInChI=1S/C24H40O3Si/c1-20(2,3)28(6,7)27-17-9-10-21(4,5)14-23(17)19(26)18(25)22-13-15-8-11-24(22,23)16(22)12-15/h15-17,19,26H,8-14H2,1-7H3/t15-,16+,17-,19+,22-,23-,24-/m0/s1
InChIKeyXGGYVNFLYCAPLM-GEGNYTOKSA-N
MW404.67 g/mol
LogP5.32
Rot. Bonds2

About (1R,1'R,2S,3'S,5'R,8'S,10'S)-2-[tert-butyl(dimethyl)silyl]oxy-3'-hydroxy-5,5-dimethylspiro[cyclohexane-1,4'-tetracyclo[6.2.1.01,5.05,10]undecane]-2'-one

(1R,1'R,2S,3'S,5'R,8'S,10'S)-2-[tert-butyl(dimethyl)silyl]oxy-3'-hydroxy-5,5-dimethylspiro[cyclohexane-1,4'-tetracyclo[6.2.1.01,5.05,10]undecane]-2'-one (PubChem CID 46863239) has the molecular formula C24H40O3Si and a molecular weight of 404.67 g/mol. Its IUPAC name is (1R,1'R,2S,3'S,5'R,8'S,10'S)-2-[tert-butyl(dimethyl)silyl]oxy-3'-hydroxy-5,5-dimethylspiro[cyclohexane-1,4'-tetracyclo[6.2.1.01,5.05,10]undecane]-2'-one.

Molecular Properties

Compound Name(1R,1'R,2S,3'S,5'R,8'S,10'S)-2-[tert-butyl(dimethyl)silyl]oxy-3'-hydroxy-5,5-dimethylspiro[cyclohexane-1,4'-tetracyclo[6.2.1.01,5.05,10]undecane]-2'-one
PubChem CID46863239
Molecular FormulaC24H40O3Si
Molecular Weight404.67 g/mol
Exact Mass404.27
IUPAC Name(1R,1'R,2S,3'S,5'R,8'S,10'S)-2-[tert-butyl(dimethyl)silyl]oxy-3'-hydroxy-5,5-dimethylspiro[cyclohexane-1,4'-tetracyclo[6.2.1.01,5.05,10]undecane]-2'-one
SMILESCC1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C1)[C@H](O)C(=O)[C@@]13C[C@H]4CC[C@@]21[C@@H]3C4
InChIInChI=1S/C24H40O3Si/c1-20(2,3)28(6,7)27-17-9-10-21(4,5)14-23(17)19(26)18(25)22-13-15-8-11-24(22,23)16(22)12-15/h15-17,19,26H,8-14H2,1-7H3/t15-,16+,17-,19+,22-,23-,24-/m0/s1
InChIKeyXGGYVNFLYCAPLM-GEGNYTOKSA-N
XLogP5.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.67
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,1'R,2S,3'S,5'R,8'S,10'S)-2-[tert-butyl(dimethyl)silyl]oxy-3'-hydroxy-5,5-dimethylspiro[cyclohexane-1,4'-tetracyclo[6.2.1.01,5.05,10]undecane]-2'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one
CID 21457240
(6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 132820482
(3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one
CID 117070993
(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentane-1,2-diol
CID 53497048
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
CID 10755508
(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11369575
9-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonan-4-one
CID 10445764
methyl (1S,1'S,5R)-6'-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1'-(4-methylpent-3-enyl)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,2'-bicyclo[2.2.2]octane]-1-carboxylate
CID 134948450
(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 127054597
(5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxyspiro[4.4]nonan-2-one
CID 134971127
(1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one
CID 58379387
(4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyspiro[4.4]nonan-2-one
CID 11335113

Frequently Asked Questions

What is the IUPAC name of (1R,1'R,2S,3'S,5'R,8'S,10'S)-2-[tert-butyl(dimethyl)silyl]oxy-3'-hydroxy-5,5-dimethylspiro[cyclohexane-1,4'-tetracyclo[6.2.1.01,5.05,10]undecane]-2'-one?
The IUPAC name of (1R,1'R,2S,3'S,5'R,8'S,10'S)-2-[tert-butyl(dimethyl)silyl]oxy-3'-hydroxy-5,5-dimethylspiro[cyclohexane-1,4'-tetracyclo[6.2.1.01,5.05,10]undecane]-2'-one (CID 46863239) is (1R,1'R,2S,3'S,5'R,8'S,10'S)-2-[tert-butyl(dimethyl)silyl]oxy-3'-hydroxy-5,5-dimethylspiro[cyclohexane-1,4'-tetracyclo[6.2.1.01,5.05,10]undecane]-2'-one.
What is the SMILES notation for (1R,1'R,2S,3'S,5'R,8'S,10'S)-2-[tert-butyl(dimethyl)silyl]oxy-3'-hydroxy-5,5-dimethylspiro[cyclohexane-1,4'-tetracyclo[6.2.1.01,5.05,10]undecane]-2'-one?
The canonical SMILES for (1R,1'R,2S,3'S,5'R,8'S,10'S)-2-[tert-butyl(dimethyl)silyl]oxy-3'-hydroxy-5,5-dimethylspiro[cyclohexane-1,4'-tetracyclo[6.2.1.01,5.05,10]undecane]-2'-one is CC1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C1)[C@H](O)C(=O)[C@@]13C[C@H]4CC[C@@]21[C@@H]3C4.
What is the InChIKey of (1R,1'R,2S,3'S,5'R,8'S,10'S)-2-[tert-butyl(dimethyl)silyl]oxy-3'-hydroxy-5,5-dimethylspiro[cyclohexane-1,4'-tetracyclo[6.2.1.01,5.05,10]undecane]-2'-one?
The InChIKey is XGGYVNFLYCAPLM-GEGNYTOKSA-N. The full InChI is InChI=1S/C24H40O3Si/c1-20(2,3)28(6,7)27-17-9-10-21(4,5)14-23(17)19(26)18(25)22-13-15-8-11-24(22,23)16(22)12-15/h15-17,19,26H,8-14H2,1-7H3/t15-,16+,17-,19+,22-,23-,24-/m0/s1.
What are the key properties of (1R,1'R,2S,3'S,5'R,8'S,10'S)-2-[tert-butyl(dimethyl)silyl]oxy-3'-hydroxy-5,5-dimethylspiro[cyclohexane-1,4'-tetracyclo[6.2.1.01,5.05,10]undecane]-2'-one?
(1R,1'R,2S,3'S,5'R,8'S,10'S)-2-[tert-butyl(dimethyl)silyl]oxy-3'-hydroxy-5,5-dimethylspiro[cyclohexane-1,4'-tetracyclo[6.2.1.01,5.05,10]undecane]-2'-one has a molecular weight of 404.67 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1'R,2S,3'S,5'R,8'S,10'S)-2-[tert-butyl(dimethyl)silyl]oxy-3'-hydroxy-5,5-dimethylspiro[cyclohexane-1,4'-tetracyclo[6.2.1.01,5.05,10]undecane]-2'-one is sourced from PubChem (CID 46863239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).