(1'R,2'R,5'S,6'S,10'R)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one

C22H38O2Si — CID 146019013

IUPAC(1'R,2'R,5'S,6'S,10'R)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one
SMILESCC(C)[Si](O[C@@H]1[C@H]2CCC[C@@H]1[C@H]1C(=O)C[C@@H]2C12CC2)(C(C)C)C(C)C
InChIInChI=1S/C22H38O2Si/c1-13(2)25(14(3)4,15(5)6)24-21-16-8-7-9-17(21)20-19(23)12-18(16)22(20)10-11-22/h13-18,20-21H,7-12H2,1-6H3/t16-,17+,18-,20-,21+/m0/s1
InChIKeyFEHPJTVTUJFERB-WRJHFWDFSA-N
MW362.63 g/mol
LogP5.96
Rot. Bonds5

About (1'R,2'R,5'S,6'S,10'R)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one

(1'R,2'R,5'S,6'S,10'R)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one (PubChem CID 146019013) has the molecular formula C22H38O2Si and a molecular weight of 362.63 g/mol. Its IUPAC name is (1'R,2'R,5'S,6'S,10'R)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one.

Molecular Properties

Compound Name(1'R,2'R,5'S,6'S,10'R)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one
PubChem CID146019013
Molecular FormulaC22H38O2Si
Molecular Weight362.63 g/mol
Exact Mass362.26
IUPAC Name(1'R,2'R,5'S,6'S,10'R)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one
SMILESCC(C)[Si](O[C@@H]1[C@H]2CCC[C@@H]1[C@H]1C(=O)C[C@@H]2C12CC2)(C(C)C)C(C)C
InChIInChI=1S/C22H38O2Si/c1-13(2)25(14(3)4,15(5)6)24-21-16-8-7-9-17(21)20-19(23)12-18(16)22(20)10-11-22/h13-18,20-21H,7-12H2,1-6H3/t16-,17+,18-,20-,21+/m0/s1
InChIKeyFEHPJTVTUJFERB-WRJHFWDFSA-N
XLogP5.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.63
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1'R,2'R,5'S,6'S,10'R)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one with MolForge

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Related Compounds

(3S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-trimethylsilyloxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 16082384
Androsterone, TBDMSi (3-O)
CID 22211869
Androstan-17-one, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (3alpha,5beta)-
CID 68547084
(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 11808158
Androstan-17-one, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (3beta,5alpha)-
CID 524932
3,11-Bis[(trimethylsilyl)oxy]androstan-17-one, (3alpha,5alpha,11beta)-
CID 22211798
Pregnan-20-one, 3,11,21-tris[(trimethylsilyl)oxy]-, (3alpha,5beta,11beta)-
CID 22211939
5beta-Pregnan-20-one, 3alpha,6alpha-bis(trimethylsiloxy)-
CID 22212821
3-[(Trimethylsilyl)oxy]pregnan-20-one, (3alpha,5beta)-
CID 91697367
5alpha-Pregnan-20-one, 3alpha-(trimethylsiloxy)-
CID 91741626
1-((1S,3AR,4S,7AS)-7A-Methyl-4-((triethylsilyl)oxy)octahydro-1H-inden-1-YL)ethan-1-one
CID 10543019
Epiandrosterone, TBDMSi (3-O)
CID 10927608

Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,5'S,6'S,10'R)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one?
The IUPAC name of (1'R,2'R,5'S,6'S,10'R)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one (CID 146019013) is (1'R,2'R,5'S,6'S,10'R)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one.
What is the SMILES notation for (1'R,2'R,5'S,6'S,10'R)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one?
The canonical SMILES for (1'R,2'R,5'S,6'S,10'R)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one is CC(C)[Si](O[C@@H]1[C@H]2CCC[C@@H]1[C@H]1C(=O)C[C@@H]2C12CC2)(C(C)C)C(C)C.
What is the InChIKey of (1'R,2'R,5'S,6'S,10'R)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one?
The InChIKey is FEHPJTVTUJFERB-WRJHFWDFSA-N. The full InChI is InChI=1S/C22H38O2Si/c1-13(2)25(14(3)4,15(5)6)24-21-16-8-7-9-17(21)20-19(23)12-18(16)22(20)10-11-22/h13-18,20-21H,7-12H2,1-6H3/t16-,17+,18-,20-,21+/m0/s1.
What are the key properties of (1'R,2'R,5'S,6'S,10'R)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one?
(1'R,2'R,5'S,6'S,10'R)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one has a molecular weight of 362.63 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,5'S,6'S,10'R)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one is sourced from PubChem (CID 146019013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).