(5S)-5-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one

C24H48O3Si2 — CID 140798052

IUPAC(5S)-5-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one
SMILESCC1=CC[C@@H](C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C(C)(C)C1=O
InChIInChI=1S/C24H48O3Si2/c1-18-14-15-20(24(8,9)21(18)25)19(16-26-28(10,11)22(2,3)4)17-27-29(12,13)23(5,6)7/h14,19-20H,15-17H2,1-13H3/t20-/m0/s1
InChIKeyKPTVDFYETGYAQV-FQEVSTJZSA-N
MW440.82 g/mol
LogP7.21
Rot. Bonds7

About (5S)-5-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one

(5S)-5-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one (PubChem CID 140798052) has the molecular formula C24H48O3Si2 and a molecular weight of 440.82 g/mol. Its IUPAC name is (5S)-5-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one
PubChem CID140798052
Molecular FormulaC24H48O3Si2
Molecular Weight440.82 g/mol
Exact Mass440.31
IUPAC Name(5S)-5-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one
SMILESCC1=CC[C@@H](C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C(C)(C)C1=O
InChIInChI=1S/C24H48O3Si2/c1-18-14-15-20(24(8,9)21(18)25)19(16-26-28(10,11)22(2,3)4)17-27-29(12,13)23(5,6)7/h14,19-20H,15-17H2,1-13H3/t20-/m0/s1
InChIKeyKPTVDFYETGYAQV-FQEVSTJZSA-N
XLogP7.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.82
LogP ≤ 57.21
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 (5S)-5-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one?
The IUPAC name of (5S)-5-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one (CID 140798052) is (5S)-5-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-5-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-5-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one is CC1=CC[C@@H](C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C(C)(C)C1=O.
What is the InChIKey of (5S)-5-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one?
The InChIKey is KPTVDFYETGYAQV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H48O3Si2/c1-18-14-15-20(24(8,9)21(18)25)19(16-26-28(10,11)22(2,3)4)17-27-29(12,13)23(5,6)7/h14,19-20H,15-17H2,1-13H3/t20-/m0/s1.
What are the key properties of (5S)-5-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one?
(5S)-5-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one has a molecular weight of 440.82 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 140798052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).