(4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one

C13H24O4Si — CID 11973981

IUPAC(4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)C=CC(=O)[C@@]1(C)O
InChIInChI=1S/C13H24O4Si/c1-12(2,3)18(5,6)17-11-9(14)7-8-10(15)13(11,4)16/h7-9,11,14,16H,1-6H3/t9-,11-,13+/m0/s1
InChIKeyOLRFGEFDVGJCJR-XHVZSJERSA-N
MW272.42 g/mol
LogP1.63
Rot. Bonds2

About (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one

(4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one (PubChem CID 11973981) has the molecular formula C13H24O4Si and a molecular weight of 272.42 g/mol. Its IUPAC name is (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one
PubChem CID11973981
Molecular FormulaC13H24O4Si
Molecular Weight272.42 g/mol
Exact Mass272.14
IUPAC Name(4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)C=CC(=O)[C@@]1(C)O
InChIInChI=1S/C13H24O4Si/c1-12(2,3)18(5,6)17-11-9(14)7-8-10(15)13(11,4)16/h7-9,11,14,16H,1-6H3/t9-,11-,13+/m0/s1
InChIKeyOLRFGEFDVGJCJR-XHVZSJERSA-N
XLogP1.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pentenocin B
CID 9815266
(4R,5S)-4,5-Dihydroxy-4-[(1S)-1-hydroxyethyl]cyclopent-2-EN-1-one
CID 11480581
Ctk0I7102
CID 11815990
(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one
CID 11973980
(4S,5S,6R)-4,5,6-Trihydroxy-6-methylcyclohex-2-en-1-one
CID 45083268
5-[Tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one
CID 73158193
(4S,5S,6S)-4,5,6-trihydroxy-6-methylcyclohex-2-en-1-one
CID 135010305
(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-6-methylcyclohex-2-en-1-one
CID 135010345
(4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohex-2-en-1-one
CID 89612079
(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one
CID 130399511
(4S,5R,6R)-6-ethyl-4,5,6-trihydroxycyclohex-2-en-1-one
CID 130404257
methane;(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one
CID 158437119

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one?
The IUPAC name of (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one (CID 11973981) is (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)C=CC(=O)[C@@]1(C)O.
What is the InChIKey of (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one?
The InChIKey is OLRFGEFDVGJCJR-XHVZSJERSA-N. The full InChI is InChI=1S/C13H24O4Si/c1-12(2,3)18(5,6)17-11-9(14)7-8-10(15)13(11,4)16/h7-9,11,14,16H,1-6H3/t9-,11-,13+/m0/s1.
What are the key properties of (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one?
(4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one has a molecular weight of 272.42 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 11973981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).