(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-ylmethyl)-6-(methoxymethoxymethyl)-5,6-dimethylcyclohex-2-en-1-one

C21H38O6Si — CID 102306214

IUPAC(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-ylmethyl)-6-(methoxymethoxymethyl)-5,6-dimethylcyclohex-2-en-1-one
SMILESCOCOC[C@]1(C)C(=O)C(CC2OCCO2)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C21H38O6Si/c1-15-17(27-28(7,8)20(2,3)4)11-16(12-18-25-9-10-26-18)19(22)21(15,5)13-24-14-23-6/h11,15,17-18H,9-10,12-14H2,1-8H3/t15-,17+,21-/m0/s1
InChIKeyRDTOORKXDLWAQQ-XPIZARPCSA-N
MW414.62 g/mol
LogP3.91
Rot. Bonds8

About (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-ylmethyl)-6-(methoxymethoxymethyl)-5,6-dimethylcyclohex-2-en-1-one

(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-ylmethyl)-6-(methoxymethoxymethyl)-5,6-dimethylcyclohex-2-en-1-one (PubChem CID 102306214) has the molecular formula C21H38O6Si and a molecular weight of 414.62 g/mol. Its IUPAC name is (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-ylmethyl)-6-(methoxymethoxymethyl)-5,6-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-ylmethyl)-6-(methoxymethoxymethyl)-5,6-dimethylcyclohex-2-en-1-one
PubChem CID102306214
Molecular FormulaC21H38O6Si
Molecular Weight414.62 g/mol
Exact Mass414.24
IUPAC Name(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-ylmethyl)-6-(methoxymethoxymethyl)-5,6-dimethylcyclohex-2-en-1-one
SMILESCOCOC[C@]1(C)C(=O)C(CC2OCCO2)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C21H38O6Si/c1-15-17(27-28(7,8)20(2,3)4)11-16(12-18-25-9-10-26-18)19(22)21(15,5)13-24-14-23-6/h11,15,17-18H,9-10,12-14H2,1-8H3/t15-,17+,21-/m0/s1
InChIKeyRDTOORKXDLWAQQ-XPIZARPCSA-N
XLogP3.91
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-ylmethyl)-6-(methoxymethoxymethyl)-5,6-dimethylcyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-ylmethyl)-6-(methoxymethoxymethyl)-5,6-dimethylcyclohex-2-en-1-one?
The IUPAC name of (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-ylmethyl)-6-(methoxymethoxymethyl)-5,6-dimethylcyclohex-2-en-1-one (CID 102306214) is (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-ylmethyl)-6-(methoxymethoxymethyl)-5,6-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-ylmethyl)-6-(methoxymethoxymethyl)-5,6-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-ylmethyl)-6-(methoxymethoxymethyl)-5,6-dimethylcyclohex-2-en-1-one is COCOC[C@]1(C)C(=O)C(CC2OCCO2)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-ylmethyl)-6-(methoxymethoxymethyl)-5,6-dimethylcyclohex-2-en-1-one?
The InChIKey is RDTOORKXDLWAQQ-XPIZARPCSA-N. The full InChI is InChI=1S/C21H38O6Si/c1-15-17(27-28(7,8)20(2,3)4)11-16(12-18-25-9-10-26-18)19(22)21(15,5)13-24-14-23-6/h11,15,17-18H,9-10,12-14H2,1-8H3/t15-,17+,21-/m0/s1.
What are the key properties of (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-ylmethyl)-6-(methoxymethoxymethyl)-5,6-dimethylcyclohex-2-en-1-one?
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-ylmethyl)-6-(methoxymethoxymethyl)-5,6-dimethylcyclohex-2-en-1-one has a molecular weight of 414.62 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-ylmethyl)-6-(methoxymethoxymethyl)-5,6-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 102306214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).