(1S,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[a]pentalen-4-one

C21H36O2Si — CID 134865090

IUPAC(1S,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[a]pentalen-4-one
SMILESCC1(C)CC2=C(C1=O)[C@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)C2
InChIInChI=1S/C21H36O2Si/c1-18(2,3)24(8,9)23-15-10-11-20(6)16-14(13-21(15,20)7)12-19(4,5)17(16)22/h15H,10-13H2,1-9H3/t15-,20-,21-/m0/s1
InChIKeyADSYBDKFXVQXOG-JHVJFLLYSA-N
MW348.60 g/mol
LogP5.88
Rot. Bonds2

About (1S,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[a]pentalen-4-one

(1S,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[a]pentalen-4-one (PubChem CID 134865090) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (1S,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[a]pentalen-4-one.

Molecular Properties

Compound Name(1S,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[a]pentalen-4-one
PubChem CID134865090
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(1S,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[a]pentalen-4-one
SMILESCC1(C)CC2=C(C1=O)[C@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)C2
InChIInChI=1S/C21H36O2Si/c1-18(2,3)24(8,9)23-15-10-11-20(6)16-14(13-21(15,20)7)12-19(4,5)17(16)22/h15H,10-13H2,1-9H3/t15-,20-,21-/m0/s1
InChIKeyADSYBDKFXVQXOG-JHVJFLLYSA-N
XLogP5.88
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 ≤ 55.88
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 (1S,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[a]pentalen-4-one?
The IUPAC name of (1S,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[a]pentalen-4-one (CID 134865090) is (1S,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[a]pentalen-4-one.
What is the SMILES notation for (1S,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[a]pentalen-4-one?
The canonical SMILES for (1S,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[a]pentalen-4-one is CC1(C)CC2=C(C1=O)[C@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)C2.
What is the InChIKey of (1S,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[a]pentalen-4-one?
The InChIKey is ADSYBDKFXVQXOG-JHVJFLLYSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-18(2,3)24(8,9)23-15-10-11-20(6)16-14(13-21(15,20)7)12-19(4,5)17(16)22/h15H,10-13H2,1-9H3/t15-,20-,21-/m0/s1.
What are the key properties of (1S,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[a]pentalen-4-one?
(1S,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[a]pentalen-4-one has a molecular weight of 348.60 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[a]pentalen-4-one is sourced from PubChem (CID 134865090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).