(3aR,9aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3-one

C18H32O2Si — CID 134848908

IUPAC(3aR,9aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3-one
SMILESCC(C)(C)[Si](C)(C)OCC1=C[C@@H]2CCCCCC[C@H]2C1=O
InChIInChI=1S/C18H32O2Si/c1-18(2,3)21(4,5)20-13-15-12-14-10-8-6-7-9-11-16(14)17(15)19/h12,14,16H,6-11,13H2,1-5H3/t14-,16+/m0/s1
InChIKeyYVSOCKDPXSDLLR-GOEBONIOSA-N
MW308.54 g/mol
LogP5.10
Rot. Bonds3

About (3aR,9aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3-one

(3aR,9aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3-one (PubChem CID 134848908) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is (3aR,9aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3-one.

Molecular Properties

Compound Name(3aR,9aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3-one
PubChem CID134848908
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name(3aR,9aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3-one
SMILESCC(C)(C)[Si](C)(C)OCC1=C[C@@H]2CCCCCC[C@H]2C1=O
InChIInChI=1S/C18H32O2Si/c1-18(2,3)21(4,5)20-13-15-12-14-10-8-6-7-9-11-16(14)17(15)19/h12,14,16H,6-11,13H2,1-5H3/t14-,16+/m0/s1
InChIKeyYVSOCKDPXSDLLR-GOEBONIOSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.54
LogP ≤ 55.10
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

(1S,5R,8R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-8-methyl-4-propan-2-ylspiro[4.5]deca-3,9-dien-2-one
CID 127041838
(12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one
CID 11372788
3-[4-[Tert-butyl(dimethyl)silyl]oxy-2-ethylbutyl]cyclopent-2-en-1-one
CID 49793347
(1R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 138976285
(1S,7R)-3-[(1R,3R,4Z)-3,6-dimethyl-1-triethylsilyloxyhepta-4,6-dienyl]-5,8,8-trimethylbicyclo[5.1.0]oct-2-en-4-one
CID 162418273
(3R,7R)-3-((tert-butyldimethylsilyl)oxy)-7-methyl-7-(3-methylbut-2-en-1-yl)-1,2,3,7-tetrahydro-4H-inden-4-one
CID 162786780
(3R,7R)-7-((E)-but-2-en-1-yl)-3-((tert-butyldimethylsilyl)oxy)-7-methyl-1,2,3,7-tetrahydro-4H-inden-4-one
CID 162786860
(7Z,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3,7-trien-5-one
CID 166445993
(7R,9R,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3-dien-5-one
CID 166445994
methyl 6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-2-methylhexanoate
CID 18647285
4-[Tert-butyl(dimethyl)silyl]oxy-2-(2-oxononyl)cyclopent-2-en-1-one
CID 20700485
4-[Tert-butyl(dimethyl)silyl]oxy-2-(7-oxooctyl)cyclopent-2-en-1-one
CID 21132810

Frequently Asked Questions

What is the IUPAC name of (3aR,9aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3-one?
The IUPAC name of (3aR,9aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3-one (CID 134848908) is (3aR,9aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3-one.
What is the SMILES notation for (3aR,9aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3-one?
The canonical SMILES for (3aR,9aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3-one is CC(C)(C)[Si](C)(C)OCC1=C[C@@H]2CCCCCC[C@H]2C1=O.
What is the InChIKey of (3aR,9aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3-one?
The InChIKey is YVSOCKDPXSDLLR-GOEBONIOSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-18(2,3)21(4,5)20-13-15-12-14-10-8-6-7-9-11-16(14)17(15)19/h12,14,16H,6-11,13H2,1-5H3/t14-,16+/m0/s1.
What are the key properties of (3aR,9aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3-one?
(3aR,9aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3-one has a molecular weight of 308.54 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3-one is sourced from PubChem (CID 134848908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).