(4S,5S,6R)-4-[dimethyl(2-methylbutan-2-yl)silyl]oxy-5,6-dihydroxy-6-methylcyclohex-2-en-1-one

C14H26O4Si — CID 101220202

IUPAC(4S,5S,6R)-4-[dimethyl(2-methylbutan-2-yl)silyl]oxy-5,6-dihydroxy-6-methylcyclohex-2-en-1-one
SMILESCCC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)[C@](C)(O)[C@H]1O
InChIInChI=1S/C14H26O4Si/c1-7-13(2,3)19(5,6)18-10-8-9-11(15)14(4,17)12(10)16/h8-10,12,16-17H,7H2,1-6H3/t10-,12-,14-/m0/s1
InChIKeyJSQHGTZXHSMXJE-JKOKRWQUSA-N
MW286.44 g/mol
LogP2.02
Rot. Bonds4

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

(4S,5S,6R)-4-[dimethyl(2-methylbutan-2-yl)silyl]oxy-5,6-dihydroxy-6-methylcyclohex-2-en-1-one (PubChem CID 101220202) has the molecular formula C14H26O4Si and a molecular weight of 286.44 g/mol. Its IUPAC name is (4S,5S,6R)-4-[dimethyl(2-methylbutan-2-yl)silyl]oxy-5,6-dihydroxy-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S,6R)-4-[dimethyl(2-methylbutan-2-yl)silyl]oxy-5,6-dihydroxy-6-methylcyclohex-2-en-1-one
PubChem CID101220202
Molecular FormulaC14H26O4Si
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Name(4S,5S,6R)-4-[dimethyl(2-methylbutan-2-yl)silyl]oxy-5,6-dihydroxy-6-methylcyclohex-2-en-1-one
SMILESCCC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)[C@](C)(O)[C@H]1O
InChIInChI=1S/C14H26O4Si/c1-7-13(2,3)19(5,6)18-10-8-9-11(15)14(4,17)12(10)16/h8-10,12,16-17H,7H2,1-6H3/t10-,12-,14-/m0/s1
InChIKeyJSQHGTZXHSMXJE-JKOKRWQUSA-N
XLogP2.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (4S,5S,6R)-4-[dimethyl(2-methylbutan-2-yl)silyl]oxy-5,6-dihydroxy-6-methylcyclohex-2-en-1-one?
The IUPAC name of (4S,5S,6R)-4-[dimethyl(2-methylbutan-2-yl)silyl]oxy-5,6-dihydroxy-6-methylcyclohex-2-en-1-one (CID 101220202) is (4S,5S,6R)-4-[dimethyl(2-methylbutan-2-yl)silyl]oxy-5,6-dihydroxy-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5S,6R)-4-[dimethyl(2-methylbutan-2-yl)silyl]oxy-5,6-dihydroxy-6-methylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5S,6R)-4-[dimethyl(2-methylbutan-2-yl)silyl]oxy-5,6-dihydroxy-6-methylcyclohex-2-en-1-one is CCC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)[C@](C)(O)[C@H]1O.
What is the InChIKey of (4S,5S,6R)-4-[dimethyl(2-methylbutan-2-yl)silyl]oxy-5,6-dihydroxy-6-methylcyclohex-2-en-1-one?
The InChIKey is JSQHGTZXHSMXJE-JKOKRWQUSA-N. The full InChI is InChI=1S/C14H26O4Si/c1-7-13(2,3)19(5,6)18-10-8-9-11(15)14(4,17)12(10)16/h8-10,12,16-17H,7H2,1-6H3/t10-,12-,14-/m0/s1.
What are the key properties of (4S,5S,6R)-4-[dimethyl(2-methylbutan-2-yl)silyl]oxy-5,6-dihydroxy-6-methylcyclohex-2-en-1-one?
(4S,5S,6R)-4-[dimethyl(2-methylbutan-2-yl)silyl]oxy-5,6-dihydroxy-6-methylcyclohex-2-en-1-one has a molecular weight of 286.44 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-4-[dimethyl(2-methylbutan-2-yl)silyl]oxy-5,6-dihydroxy-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 101220202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).