(3aR,4aR,8aR,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-1,1,3a-trimethyl-3,4a,5,6,8a,8b-hexahydro-2H-cyclopenta[a]inden-4-one

C21H36O2Si — CID 15747888

IUPAC(3aR,4aR,8aR,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-1,1,3a-trimethyl-3,4a,5,6,8a,8b-hexahydro-2H-cyclopenta[a]inden-4-one
SMILESCC1(C)CC[C@@]2(C)C(=O)[C@@H]3CCC=C(O[Si](C)(C)C(C)(C)C)[C@@H]3[C@@H]12
InChIInChI=1S/C21H36O2Si/c1-19(2,3)24(7,8)23-15-11-9-10-14-16(15)17-20(4,5)12-13-21(17,6)18(14)22/h11,14,16-17H,9-10,12-13H2,1-8H3/t14-,16-,17+,21-/m1/s1
InChIKeyHABTYYYHBYVOSD-RACNMONISA-N
MW348.60 g/mol
LogP5.94
Rot. Bonds2

About (3aR,4aR,8aR,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-1,1,3a-trimethyl-3,4a,5,6,8a,8b-hexahydro-2H-cyclopenta[a]inden-4-one

(3aR,4aR,8aR,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-1,1,3a-trimethyl-3,4a,5,6,8a,8b-hexahydro-2H-cyclopenta[a]inden-4-one (PubChem CID 15747888) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (3aR,4aR,8aR,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-1,1,3a-trimethyl-3,4a,5,6,8a,8b-hexahydro-2H-cyclopenta[a]inden-4-one.

Molecular Properties

Compound Name(3aR,4aR,8aR,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-1,1,3a-trimethyl-3,4a,5,6,8a,8b-hexahydro-2H-cyclopenta[a]inden-4-one
PubChem CID15747888
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(3aR,4aR,8aR,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-1,1,3a-trimethyl-3,4a,5,6,8a,8b-hexahydro-2H-cyclopenta[a]inden-4-one
SMILESCC1(C)CC[C@@]2(C)C(=O)[C@@H]3CCC=C(O[Si](C)(C)C(C)(C)C)[C@@H]3[C@@H]12
InChIInChI=1S/C21H36O2Si/c1-19(2,3)24(7,8)23-15-11-9-10-14-16(15)17-20(4,5)12-13-21(17,6)18(14)22/h11,14,16-17H,9-10,12-13H2,1-8H3/t14-,16-,17+,21-/m1/s1
InChIKeyHABTYYYHBYVOSD-RACNMONISA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4aR,8aR,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-1,1,3a-trimethyl-3,4a,5,6,8a,8b-hexahydro-2H-cyclopenta[a]inden-4-one?
The IUPAC name of (3aR,4aR,8aR,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-1,1,3a-trimethyl-3,4a,5,6,8a,8b-hexahydro-2H-cyclopenta[a]inden-4-one (CID 15747888) is (3aR,4aR,8aR,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-1,1,3a-trimethyl-3,4a,5,6,8a,8b-hexahydro-2H-cyclopenta[a]inden-4-one.
What is the SMILES notation for (3aR,4aR,8aR,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-1,1,3a-trimethyl-3,4a,5,6,8a,8b-hexahydro-2H-cyclopenta[a]inden-4-one?
The canonical SMILES for (3aR,4aR,8aR,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-1,1,3a-trimethyl-3,4a,5,6,8a,8b-hexahydro-2H-cyclopenta[a]inden-4-one is CC1(C)CC[C@@]2(C)C(=O)[C@@H]3CCC=C(O[Si](C)(C)C(C)(C)C)[C@@H]3[C@@H]12.
What is the InChIKey of (3aR,4aR,8aR,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-1,1,3a-trimethyl-3,4a,5,6,8a,8b-hexahydro-2H-cyclopenta[a]inden-4-one?
The InChIKey is HABTYYYHBYVOSD-RACNMONISA-N. The full InChI is InChI=1S/C21H36O2Si/c1-19(2,3)24(7,8)23-15-11-9-10-14-16(15)17-20(4,5)12-13-21(17,6)18(14)22/h11,14,16-17H,9-10,12-13H2,1-8H3/t14-,16-,17+,21-/m1/s1.
What are the key properties of (3aR,4aR,8aR,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-1,1,3a-trimethyl-3,4a,5,6,8a,8b-hexahydro-2H-cyclopenta[a]inden-4-one?
(3aR,4aR,8aR,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-1,1,3a-trimethyl-3,4a,5,6,8a,8b-hexahydro-2H-cyclopenta[a]inden-4-one has a molecular weight of 348.60 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aR,8aR,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-1,1,3a-trimethyl-3,4a,5,6,8a,8b-hexahydro-2H-cyclopenta[a]inden-4-one is sourced from PubChem (CID 15747888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).