(1R,2R,3S,4R,5S,6S)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one

C27H52O3Si3 — CID 102112119

IUPAC(1R,2R,3S,4R,5S,6S)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
SMILESCC(C)(C)[Si](C)(C)OCCCC[C@]12C=C[C@H](O1)[C@H]1C(=O)[C@@H]2[C@H](C[Si](C)(C)C)[C@@H]1C[Si](C)(C)C
InChIInChI=1S/C27H52O3Si3/c1-26(2,3)33(10,11)29-17-13-12-15-27-16-14-22(30-27)23-20(18-31(4,5)6)21(19-32(7,8)9)24(27)25(23)28/h14,16,20-24H,12-13,15,17-19H2,1-11H3/t20-,21+,22-,23-,24-,27+/m0/s1
InChIKeyCXGHSKPKKLEDMS-ZHQALRMLSA-N
MW508.97 g/mol
LogP7.61
Rot. Bonds10

About (1R,2R,3S,4R,5S,6S)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one

(1R,2R,3S,4R,5S,6S)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one (PubChem CID 102112119) has the molecular formula C27H52O3Si3 and a molecular weight of 508.97 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S,6S)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S,6S)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
PubChem CID102112119
Molecular FormulaC27H52O3Si3
Molecular Weight508.97 g/mol
Exact Mass508.32
IUPAC Name(1R,2R,3S,4R,5S,6S)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
SMILESCC(C)(C)[Si](C)(C)OCCCC[C@]12C=C[C@H](O1)[C@H]1C(=O)[C@@H]2[C@H](C[Si](C)(C)C)[C@@H]1C[Si](C)(C)C
InChIInChI=1S/C27H52O3Si3/c1-26(2,3)33(10,11)29-17-13-12-15-27-16-14-22(30-27)23-20(18-31(4,5)6)21(19-32(7,8)9)24(27)25(23)28/h14,16,20-24H,12-13,15,17-19H2,1-11H3/t20-,21+,22-,23-,24-,27+/m0/s1
InChIKeyCXGHSKPKKLEDMS-ZHQALRMLSA-N
XLogP7.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.97
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (1R,2R,3S,4R,5S,6S)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The IUPAC name of (1R,2R,3S,4R,5S,6S)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one (CID 102112119) is (1R,2R,3S,4R,5S,6S)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one.
What is the SMILES notation for (1R,2R,3S,4R,5S,6S)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The canonical SMILES for (1R,2R,3S,4R,5S,6S)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one is CC(C)(C)[Si](C)(C)OCCCC[C@]12C=C[C@H](O1)[C@H]1C(=O)[C@@H]2[C@H](C[Si](C)(C)C)[C@@H]1C[Si](C)(C)C.
What is the InChIKey of (1R,2R,3S,4R,5S,6S)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The InChIKey is CXGHSKPKKLEDMS-ZHQALRMLSA-N. The full InChI is InChI=1S/C27H52O3Si3/c1-26(2,3)33(10,11)29-17-13-12-15-27-16-14-22(30-27)23-20(18-31(4,5)6)21(19-32(7,8)9)24(27)25(23)28/h14,16,20-24H,12-13,15,17-19H2,1-11H3/t20-,21+,22-,23-,24-,27+/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S,6S)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
(1R,2R,3S,4R,5S,6S)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one has a molecular weight of 508.97 g/mol, XLogP of 7.61, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S,6S)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one is sourced from PubChem (CID 102112119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).