(5S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-(2-trimethylsilylethoxymethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-one

C20H38O7Si2 — CID 135035531

IUPAC(5S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-(2-trimethylsilylethoxymethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-one
SMILESCC12OC3C(=O)[C@@H](O1)C(OCOCC[Si](C)(C)C)C(O2)[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O7Si2/c1-19(2,3)29(8,9)27-18-15-13(21)14-16(17(18)26-20(4,24-14)25-15)23-12-22-10-11-28(5,6)7/h14-18H,10-12H2,1-9H3/t14-,15?,16?,17?,18-,20?/m1/s1
InChIKeyRKYJRJXNWUPBKL-MVJVIOSPSA-N
MW446.69 g/mol
LogP3.51
Rot. Bonds8

About (5S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-(2-trimethylsilylethoxymethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-one

(5S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-(2-trimethylsilylethoxymethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 135035531) has the molecular formula C20H38O7Si2 and a molecular weight of 446.69 g/mol. Its IUPAC name is (5S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-(2-trimethylsilylethoxymethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name(5S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-(2-trimethylsilylethoxymethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-one
PubChem CID135035531
Molecular FormulaC20H38O7Si2
Molecular Weight446.69 g/mol
Exact Mass446.22
IUPAC Name(5S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-(2-trimethylsilylethoxymethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-one
SMILESCC12OC3C(=O)[C@@H](O1)C(OCOCC[Si](C)(C)C)C(O2)[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O7Si2/c1-19(2,3)29(8,9)27-18-15-13(21)14-16(17(18)26-20(4,24-14)25-15)23-12-22-10-11-28(5,6)7/h14-18H,10-12H2,1-9H3/t14-,15?,16?,17?,18-,20?/m1/s1
InChIKeyRKYJRJXNWUPBKL-MVJVIOSPSA-N
XLogP3.51
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.69
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (5S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-(2-trimethylsilylethoxymethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
CID 11121967
(3aS,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
CID 169294437
(3aS,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-one
CID 174141685
(5S,7R,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-one
CID 10716830

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-(2-trimethylsilylethoxymethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of (5S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-(2-trimethylsilylethoxymethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-one (CID 135035531) is (5S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-(2-trimethylsilylethoxymethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for (5S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-(2-trimethylsilylethoxymethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for (5S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-(2-trimethylsilylethoxymethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-one is CC12OC3C(=O)[C@@H](O1)C(OCOCC[Si](C)(C)C)C(O2)[C@@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-(2-trimethylsilylethoxymethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is RKYJRJXNWUPBKL-MVJVIOSPSA-N. The full InChI is InChI=1S/C20H38O7Si2/c1-19(2,3)29(8,9)27-18-15-13(21)14-16(17(18)26-20(4,24-14)25-15)23-12-22-10-11-28(5,6)7/h14-18H,10-12H2,1-9H3/t14-,15?,16?,17?,18-,20?/m1/s1.
What are the key properties of (5S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-(2-trimethylsilylethoxymethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-one?
(5S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-(2-trimethylsilylethoxymethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 446.69 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-(2-trimethylsilylethoxymethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 135035531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).