1-[(1S,2R,5R,6R,7R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9-dimethyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone

C27H52O3Si2 — CID 138977362

IUPAC1-[(1S,2R,5R,6R,7R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9-dimethyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone
SMILESCC(=O)[C@@H]1[C@@H]2C[C@](C)(CO[Si](C)(C)C(C)(C)C)C[C@@H]2[C@@]2(C)CC[C@@]12O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O3Si2/c1-19(28)22-20-16-25(8,18-29-31(10,11)23(2,3)4)17-21(20)26(9)14-15-27(22,26)30-32(12,13)24(5,6)7/h20-22H,14-18H2,1-13H3/t20-,21+,22-,25+,26-,27-/m1/s1
InChIKeyHRQMKAGPIIHMTK-HDGFEWIESA-N
MW480.88 g/mol
LogP7.82
Rot. Bonds6

About 1-[(1S,2R,5R,6R,7R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9-dimethyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone

1-[(1S,2R,5R,6R,7R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9-dimethyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone (PubChem CID 138977362) has the molecular formula C27H52O3Si2 and a molecular weight of 480.88 g/mol. Its IUPAC name is 1-[(1S,2R,5R,6R,7R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9-dimethyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,5R,6R,7R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9-dimethyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone
PubChem CID138977362
Molecular FormulaC27H52O3Si2
Molecular Weight480.88 g/mol
Exact Mass480.35
IUPAC Name1-[(1S,2R,5R,6R,7R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9-dimethyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone
SMILESCC(=O)[C@@H]1[C@@H]2C[C@](C)(CO[Si](C)(C)C(C)(C)C)C[C@@H]2[C@@]2(C)CC[C@@]12O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O3Si2/c1-19(28)22-20-16-25(8,18-29-31(10,11)23(2,3)4)17-21(20)26(9)14-15-27(22,26)30-32(12,13)24(5,6)7/h20-22H,14-18H2,1-13H3/t20-,21+,22-,25+,26-,27-/m1/s1
InChIKeyHRQMKAGPIIHMTK-HDGFEWIESA-N
XLogP7.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.88
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(1S,2R,5R,6R,7R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9-dimethyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone?
The IUPAC name of 1-[(1S,2R,5R,6R,7R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9-dimethyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone (CID 138977362) is 1-[(1S,2R,5R,6R,7R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9-dimethyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone.
What is the SMILES notation for 1-[(1S,2R,5R,6R,7R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9-dimethyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone?
The canonical SMILES for 1-[(1S,2R,5R,6R,7R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9-dimethyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone is CC(=O)[C@@H]1[C@@H]2C[C@](C)(CO[Si](C)(C)C(C)(C)C)C[C@@H]2[C@@]2(C)CC[C@@]12O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(1S,2R,5R,6R,7R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9-dimethyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone?
The InChIKey is HRQMKAGPIIHMTK-HDGFEWIESA-N. The full InChI is InChI=1S/C27H52O3Si2/c1-19(28)22-20-16-25(8,18-29-31(10,11)23(2,3)4)17-21(20)26(9)14-15-27(22,26)30-32(12,13)24(5,6)7/h20-22H,14-18H2,1-13H3/t20-,21+,22-,25+,26-,27-/m1/s1.
What are the key properties of 1-[(1S,2R,5R,6R,7R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9-dimethyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone?
1-[(1S,2R,5R,6R,7R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9-dimethyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone has a molecular weight of 480.88 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,5R,6R,7R,9S)-5-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9-dimethyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone is sourced from PubChem (CID 138977362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).