(3S,6S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyloctan-2-one

C21H46O3Si2 — CID 11452418

IUPAC(3S,6S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyloctan-2-one
SMILESCC(=O)[C@@H](C)CC[C@@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O3Si2/c1-17(18(2)22)13-14-19(24-26(11,12)21(6,7)8)15-16-23-25(9,10)20(3,4)5/h17,19H,13-16H2,1-12H3/t17-,19-/m0/s1
InChIKeySMMFOVMSZCTUJD-HKUYNNGSSA-N
MW402.77 g/mol
LogP6.79
Rot. Bonds10

About (3S,6S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyloctan-2-one

(3S,6S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyloctan-2-one (PubChem CID 11452418) has the molecular formula C21H46O3Si2 and a molecular weight of 402.77 g/mol. Its IUPAC name is (3S,6S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyloctan-2-one.

Molecular Properties

Compound Name(3S,6S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyloctan-2-one
PubChem CID11452418
Molecular FormulaC21H46O3Si2
Molecular Weight402.77 g/mol
Exact Mass402.30
IUPAC Name(3S,6S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyloctan-2-one
SMILESCC(=O)[C@@H](C)CC[C@@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O3Si2/c1-17(18(2)22)13-14-19(24-26(11,12)21(6,7)8)15-16-23-25(9,10)20(3,4)5/h17,19H,13-16H2,1-12H3/t17-,19-/m0/s1
InChIKeySMMFOVMSZCTUJD-HKUYNNGSSA-N
XLogP6.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.77
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyloctan-2-one?
The IUPAC name of (3S,6S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyloctan-2-one (CID 11452418) is (3S,6S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyloctan-2-one.
What is the SMILES notation for (3S,6S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyloctan-2-one?
The canonical SMILES for (3S,6S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyloctan-2-one is CC(=O)[C@@H](C)CC[C@@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,6S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyloctan-2-one?
The InChIKey is SMMFOVMSZCTUJD-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H46O3Si2/c1-17(18(2)22)13-14-19(24-26(11,12)21(6,7)8)15-16-23-25(9,10)20(3,4)5/h17,19H,13-16H2,1-12H3/t17-,19-/m0/s1.
What are the key properties of (3S,6S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyloctan-2-one?
(3S,6S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyloctan-2-one has a molecular weight of 402.77 g/mol, XLogP of 6.79, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyloctan-2-one is sourced from PubChem (CID 11452418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).