(1S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one

C22H40O2Si — CID 134879477

IUPAC(1S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one
SMILESCC(C)[C@@H]1CC[C@@]23CCC(=O)[C@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]13C
InChIInChI=1S/C22H40O2Si/c1-15(2)16-10-12-22-13-11-17(23)21(22,7)18(14-20(16,22)6)24-25(8,9)19(3,4)5/h15-16,18H,10-14H2,1-9H3/t16-,18+,20-,21+,22-/m0/s1
InChIKeyQLTNNTVORCWDHG-KRIDKZTMSA-N
MW364.65 g/mol
LogP6.21
Rot. Bonds3

About (1S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one

(1S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one (PubChem CID 134879477) has the molecular formula C22H40O2Si and a molecular weight of 364.65 g/mol. Its IUPAC name is (1S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one.

Molecular Properties

Compound Name(1S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one
PubChem CID134879477
Molecular FormulaC22H40O2Si
Molecular Weight364.65 g/mol
Exact Mass364.28
IUPAC Name(1S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one
SMILESCC(C)[C@@H]1CC[C@@]23CCC(=O)[C@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]13C
InChIInChI=1S/C22H40O2Si/c1-15(2)16-10-12-22-13-11-17(23)21(22,7)18(14-20(16,22)6)24-25(8,9)19(3,4)5/h15-16,18H,10-14H2,1-9H3/t16-,18+,20-,21+,22-/m0/s1
InChIKeyQLTNNTVORCWDHG-KRIDKZTMSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.65
LogP ≤ 56.21
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,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one?
The IUPAC name of (1S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one (CID 134879477) is (1S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one.
What is the SMILES notation for (1S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one?
The canonical SMILES for (1S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one is CC(C)[C@@H]1CC[C@@]23CCC(=O)[C@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]13C.
What is the InChIKey of (1S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one?
The InChIKey is QLTNNTVORCWDHG-KRIDKZTMSA-N. The full InChI is InChI=1S/C22H40O2Si/c1-15(2)16-10-12-22-13-11-17(23)21(22,7)18(14-20(16,22)6)24-25(8,9)19(3,4)5/h15-16,18H,10-14H2,1-9H3/t16-,18+,20-,21+,22-/m0/s1.
What are the key properties of (1S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one?
(1S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one has a molecular weight of 364.65 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one is sourced from PubChem (CID 134879477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).