6-[tert-butyl(dimethyl)silyl]oxy-9,11-bis(methoxymethoxy)-3,3-dimethyl-2,4-dioxatricyclo[6.2.1.01,5]undecan-7-one

C21H38O8Si — CID 146166965

IUPAC6-[tert-butyl(dimethyl)silyl]oxy-9,11-bis(methoxymethoxy)-3,3-dimethyl-2,4-dioxatricyclo[6.2.1.01,5]undecan-7-one
SMILESCOCOC1CC23OC(C)(C)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)C1C3OCOC
InChIInChI=1S/C21H38O8Si/c1-19(2,3)30(8,9)28-16-15(22)14-13(25-11-23-6)10-21(17(14)26-12-24-7)18(16)27-20(4,5)29-21/h13-14,16-18H,10-12H2,1-9H3
InChIKeyLXZLDDNNBMUIIL-UHFFFAOYSA-N
MW446.61 g/mol
LogP2.85
Rot. Bonds8

About 6-[tert-butyl(dimethyl)silyl]oxy-9,11-bis(methoxymethoxy)-3,3-dimethyl-2,4-dioxatricyclo[6.2.1.01,5]undecan-7-one

6-[tert-butyl(dimethyl)silyl]oxy-9,11-bis(methoxymethoxy)-3,3-dimethyl-2,4-dioxatricyclo[6.2.1.01,5]undecan-7-one (PubChem CID 146166965) has the molecular formula C21H38O8Si and a molecular weight of 446.61 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]oxy-9,11-bis(methoxymethoxy)-3,3-dimethyl-2,4-dioxatricyclo[6.2.1.01,5]undecan-7-one.

Molecular Properties

Compound Name6-[tert-butyl(dimethyl)silyl]oxy-9,11-bis(methoxymethoxy)-3,3-dimethyl-2,4-dioxatricyclo[6.2.1.01,5]undecan-7-one
PubChem CID146166965
Molecular FormulaC21H38O8Si
Molecular Weight446.61 g/mol
Exact Mass446.23
IUPAC Name6-[tert-butyl(dimethyl)silyl]oxy-9,11-bis(methoxymethoxy)-3,3-dimethyl-2,4-dioxatricyclo[6.2.1.01,5]undecan-7-one
SMILESCOCOC1CC23OC(C)(C)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)C1C3OCOC
InChIInChI=1S/C21H38O8Si/c1-19(2,3)30(8,9)28-16-15(22)14-13(25-11-23-6)10-21(17(14)26-12-24-7)18(16)27-20(4,5)29-21/h13-14,16-18H,10-12H2,1-9H3
InChIKeyLXZLDDNNBMUIIL-UHFFFAOYSA-N
XLogP2.85
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 10882987
(3aR,4S,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 11089770
[(3aS,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] 4-nitrobenzoate
CID 11027639
(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-bis(hydroxymethyl)-2-(methoxymethoxy)-4-methylbicyclo[3.2.0]heptan-6-one
CID 59053156
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 56946000
(3aR,5S,5aS,7S,8aS,8bS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-2,3a,4,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-3-one
CID 117070550
methyl (3aR,4S,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate
CID 102392357
tert-butyl-[[(1R,2R,3S,7R,9R)-7-(2-methoxypropan-2-yl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl]oxy]-dimethylsilane
CID 10502775
(1R,2S,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2-methyl-7-methylidenebicyclo[3.2.0]heptane-6,6-dicarbaldehyde
CID 71770386
(1S,3S,4R,5R,6R)-3-(methoxymethoxy)-5,6,8,8-tetramethyl-7,9-dioxatricyclo[4.4.0.01,4]decan-10-one
CID 101093481
(3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 14103109
(3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methylpyrrolidine-2,5-dione
CID 10981612

Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-9,11-bis(methoxymethoxy)-3,3-dimethyl-2,4-dioxatricyclo[6.2.1.01,5]undecan-7-one?
The IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-9,11-bis(methoxymethoxy)-3,3-dimethyl-2,4-dioxatricyclo[6.2.1.01,5]undecan-7-one (CID 146166965) is 6-[tert-butyl(dimethyl)silyl]oxy-9,11-bis(methoxymethoxy)-3,3-dimethyl-2,4-dioxatricyclo[6.2.1.01,5]undecan-7-one.
What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]oxy-9,11-bis(methoxymethoxy)-3,3-dimethyl-2,4-dioxatricyclo[6.2.1.01,5]undecan-7-one?
The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]oxy-9,11-bis(methoxymethoxy)-3,3-dimethyl-2,4-dioxatricyclo[6.2.1.01,5]undecan-7-one is COCOC1CC23OC(C)(C)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)C1C3OCOC.
What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]oxy-9,11-bis(methoxymethoxy)-3,3-dimethyl-2,4-dioxatricyclo[6.2.1.01,5]undecan-7-one?
The InChIKey is LXZLDDNNBMUIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O8Si/c1-19(2,3)30(8,9)28-16-15(22)14-13(25-11-23-6)10-21(17(14)26-12-24-7)18(16)27-20(4,5)29-21/h13-14,16-18H,10-12H2,1-9H3.
What are the key properties of 6-[tert-butyl(dimethyl)silyl]oxy-9,11-bis(methoxymethoxy)-3,3-dimethyl-2,4-dioxatricyclo[6.2.1.01,5]undecan-7-one?
6-[tert-butyl(dimethyl)silyl]oxy-9,11-bis(methoxymethoxy)-3,3-dimethyl-2,4-dioxatricyclo[6.2.1.01,5]undecan-7-one has a molecular weight of 446.61 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(dimethyl)silyl]oxy-9,11-bis(methoxymethoxy)-3,3-dimethyl-2,4-dioxatricyclo[6.2.1.01,5]undecan-7-one is sourced from PubChem (CID 146166965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).