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

C13H24O5Si — CID 72695867

IUPAC(4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C(CO)C(=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H24O5Si/c1-13(2,3)19(4,5)18-9-6-8(7-14)10(15)12(17)11(9)16/h6,9,11-12,14,16-17H,7H2,1-5H3/t9-,11-,12+/m0/s1
InChIKeyNSQXHQMZMFHQDR-ZMLRMANQSA-N
MW288.42 g/mol
LogP0.60
Rot. Bonds3

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

(4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one (PubChem CID 72695867) has the molecular formula C13H24O5Si and a molecular weight of 288.42 g/mol. Its IUPAC name is (4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one
PubChem CID72695867
Molecular FormulaC13H24O5Si
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name(4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C(CO)C(=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H24O5Si/c1-13(2,3)19(4,5)18-9-6-8(7-14)10(15)12(17)11(9)16/h6,9,11-12,14,16-17H,7H2,1-5H3/t9-,11-,12+/m0/s1
InChIKeyNSQXHQMZMFHQDR-ZMLRMANQSA-N
XLogP0.60
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one?
The IUPAC name of (4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one (CID 72695867) is (4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one?
The canonical SMILES for (4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@H]1C=C(CO)C(=O)[C@@H](O)[C@H]1O.
What is the InChIKey of (4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one?
The InChIKey is NSQXHQMZMFHQDR-ZMLRMANQSA-N. The full InChI is InChI=1S/C13H24O5Si/c1-13(2,3)19(4,5)18-9-6-8(7-14)10(15)12(17)11(9)16/h6,9,11-12,14,16-17H,7H2,1-5H3/t9-,11-,12+/m0/s1.
What are the key properties of (4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one?
(4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one has a molecular weight of 288.42 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 72695867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).