1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[dimethylsilyloxy-[3-(3,4,4-trimethylpentan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one

C33H68O6Si3 — CID 173353777

IUPAC1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[dimethylsilyloxy-[3-(3,4,4-trimethylpentan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one
SMILESCC(=O)CC1OCC(C(O[SiH](C)C)C2OC2C(C)C(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H68O6Si3/c1-21(34)19-25-29(39-42(17,18)33(10,11)12)28(38-41(15,16)32(7,8)9)24(20-35-25)27(37-40(13)14)30-26(36-30)22(2)23(3)31(4,5)6/h22-30,40H,19-20H2,1-18H3
InChIKeyOLMLJZZKMTYTMT-UHFFFAOYSA-N
MW645.16 g/mol
LogP8.22
Rot. Bonds12

About 1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[dimethylsilyloxy-[3-(3,4,4-trimethylpentan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one

1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[dimethylsilyloxy-[3-(3,4,4-trimethylpentan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one (PubChem CID 173353777) has the molecular formula C33H68O6Si3 and a molecular weight of 645.16 g/mol. Its IUPAC name is 1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[dimethylsilyloxy-[3-(3,4,4-trimethylpentan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[dimethylsilyloxy-[3-(3,4,4-trimethylpentan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one
PubChem CID173353777
Molecular FormulaC33H68O6Si3
Molecular Weight645.16 g/mol
Exact Mass644.43
IUPAC Name1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[dimethylsilyloxy-[3-(3,4,4-trimethylpentan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one
SMILESCC(=O)CC1OCC(C(O[SiH](C)C)C2OC2C(C)C(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H68O6Si3/c1-21(34)19-25-29(39-42(17,18)33(10,11)12)28(38-41(15,16)32(7,8)9)24(20-35-25)27(37-40(13)14)30-26(36-30)22(2)23(3)31(4,5)6/h22-30,40H,19-20H2,1-18H3
InChIKeyOLMLJZZKMTYTMT-UHFFFAOYSA-N
XLogP8.22
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.16
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[dimethylsilyloxy-[3-(3,4,4-trimethylpentan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one?
The IUPAC name of 1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[dimethylsilyloxy-[3-(3,4,4-trimethylpentan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one (CID 173353777) is 1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[dimethylsilyloxy-[3-(3,4,4-trimethylpentan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[dimethylsilyloxy-[3-(3,4,4-trimethylpentan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one?
The canonical SMILES for 1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[dimethylsilyloxy-[3-(3,4,4-trimethylpentan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one is CC(=O)CC1OCC(C(O[SiH](C)C)C2OC2C(C)C(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[dimethylsilyloxy-[3-(3,4,4-trimethylpentan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one?
The InChIKey is OLMLJZZKMTYTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68O6Si3/c1-21(34)19-25-29(39-42(17,18)33(10,11)12)28(38-41(15,16)32(7,8)9)24(20-35-25)27(37-40(13)14)30-26(36-30)22(2)23(3)31(4,5)6/h22-30,40H,19-20H2,1-18H3.
What are the key properties of 1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[dimethylsilyloxy-[3-(3,4,4-trimethylpentan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one?
1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[dimethylsilyloxy-[3-(3,4,4-trimethylpentan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one has a molecular weight of 645.16 g/mol, XLogP of 8.22, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[dimethylsilyloxy-[3-(3,4,4-trimethylpentan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one is sourced from PubChem (CID 173353777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).