1-[(1S,3aS,4aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-3,4,5,6,7,8-hexahydro-1H-cyclopenta[a]inden-4a-yl]-3,3,5-trimethylhex-5-en-2-one

C30H52O2Si — CID 10906830

IUPAC1-[(1S,3aS,4aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-3,4,5,6,7,8-hexahydro-1H-cyclopenta[a]inden-4a-yl]-3,3,5-trimethylhex-5-en-2-one
SMILESC=C(C)CC(C)(C)C(=O)C[C@]12CCCCC1=C1[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C[C@]1(C)C2
InChIInChI=1S/C30H52O2Si/c1-21(2)17-27(6,7)23(31)18-30-16-14-13-15-22(30)24-25(32-33(11,12)26(3,4)5)28(8,9)19-29(24,10)20-30/h25H,1,13-20H2,2-12H3/t25-,29-,30+/m1/s1
InChIKeyYFSUDEVIYYIEJJ-RKJPZGCHSA-N
MW472.83 g/mol
LogP9.03
Rot. Bonds7

About 1-[(1S,3aS,4aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-3,4,5,6,7,8-hexahydro-1H-cyclopenta[a]inden-4a-yl]-3,3,5-trimethylhex-5-en-2-one

1-[(1S,3aS,4aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-3,4,5,6,7,8-hexahydro-1H-cyclopenta[a]inden-4a-yl]-3,3,5-trimethylhex-5-en-2-one (PubChem CID 10906830) has the molecular formula C30H52O2Si and a molecular weight of 472.83 g/mol. Its IUPAC name is 1-[(1S,3aS,4aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-3,4,5,6,7,8-hexahydro-1H-cyclopenta[a]inden-4a-yl]-3,3,5-trimethylhex-5-en-2-one.

Molecular Properties

Compound Name1-[(1S,3aS,4aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-3,4,5,6,7,8-hexahydro-1H-cyclopenta[a]inden-4a-yl]-3,3,5-trimethylhex-5-en-2-one
PubChem CID10906830
Molecular FormulaC30H52O2Si
Molecular Weight472.83 g/mol
Exact Mass472.37
IUPAC Name1-[(1S,3aS,4aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-3,4,5,6,7,8-hexahydro-1H-cyclopenta[a]inden-4a-yl]-3,3,5-trimethylhex-5-en-2-one
SMILESC=C(C)CC(C)(C)C(=O)C[C@]12CCCCC1=C1[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C[C@]1(C)C2
InChIInChI=1S/C30H52O2Si/c1-21(2)17-27(6,7)23(31)18-30-16-14-13-15-22(30)24-25(32-33(11,12)26(3,4)5)28(8,9)19-29(24,10)20-30/h25H,1,13-20H2,2-12H3/t25-,29-,30+/m1/s1
InChIKeyYFSUDEVIYYIEJJ-RKJPZGCHSA-N
XLogP9.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.83
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aS,4aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-3,4,5,6,7,8-hexahydro-1H-cyclopenta[a]inden-4a-yl]-3,3,5-trimethylhex-5-en-2-one?
The IUPAC name of 1-[(1S,3aS,4aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-3,4,5,6,7,8-hexahydro-1H-cyclopenta[a]inden-4a-yl]-3,3,5-trimethylhex-5-en-2-one (CID 10906830) is 1-[(1S,3aS,4aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-3,4,5,6,7,8-hexahydro-1H-cyclopenta[a]inden-4a-yl]-3,3,5-trimethylhex-5-en-2-one.
What is the SMILES notation for 1-[(1S,3aS,4aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-3,4,5,6,7,8-hexahydro-1H-cyclopenta[a]inden-4a-yl]-3,3,5-trimethylhex-5-en-2-one?
The canonical SMILES for 1-[(1S,3aS,4aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-3,4,5,6,7,8-hexahydro-1H-cyclopenta[a]inden-4a-yl]-3,3,5-trimethylhex-5-en-2-one is C=C(C)CC(C)(C)C(=O)C[C@]12CCCCC1=C1[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C[C@]1(C)C2.
What is the InChIKey of 1-[(1S,3aS,4aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-3,4,5,6,7,8-hexahydro-1H-cyclopenta[a]inden-4a-yl]-3,3,5-trimethylhex-5-en-2-one?
The InChIKey is YFSUDEVIYYIEJJ-RKJPZGCHSA-N. The full InChI is InChI=1S/C30H52O2Si/c1-21(2)17-27(6,7)23(31)18-30-16-14-13-15-22(30)24-25(32-33(11,12)26(3,4)5)28(8,9)19-29(24,10)20-30/h25H,1,13-20H2,2-12H3/t25-,29-,30+/m1/s1.
What are the key properties of 1-[(1S,3aS,4aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-3,4,5,6,7,8-hexahydro-1H-cyclopenta[a]inden-4a-yl]-3,3,5-trimethylhex-5-en-2-one?
1-[(1S,3aS,4aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-3,4,5,6,7,8-hexahydro-1H-cyclopenta[a]inden-4a-yl]-3,3,5-trimethylhex-5-en-2-one has a molecular weight of 472.83 g/mol, XLogP of 9.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aS,4aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-3,4,5,6,7,8-hexahydro-1H-cyclopenta[a]inden-4a-yl]-3,3,5-trimethylhex-5-en-2-one is sourced from PubChem (CID 10906830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).