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

C19H38O4Si2 — CID 135010345

IUPAC(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-6-methylcyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)[C@@](C)(O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38O4Si2/c1-17(2,3)24(8,9)22-14-12-13-15(20)19(7,21)16(14)23-25(10,11)18(4,5)6/h12-14,16,21H,1-11H3/t14-,16-,19+/m0/s1
InChIKeyANBKIMNEESQOLM-URLQWDBASA-N
MW386.68 g/mol
LogP4.66
Rot. Bonds4

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

(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-6-methylcyclohex-2-en-1-one (PubChem CID 135010345) has the molecular formula C19H38O4Si2 and a molecular weight of 386.68 g/mol. Its IUPAC name is (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-6-methylcyclohex-2-en-1-one
PubChem CID135010345
Molecular FormulaC19H38O4Si2
Molecular Weight386.68 g/mol
Exact Mass386.23
IUPAC Name(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-6-methylcyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)[C@@](C)(O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38O4Si2/c1-17(2,3)24(8,9)22-14-12-13-15(20)19(7,21)16(14)23-25(10,11)18(4,5)6/h12-14,16,21H,1-11H3/t14-,16-,19+/m0/s1
InChIKeyANBKIMNEESQOLM-URLQWDBASA-N
XLogP4.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.68
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 11576727
(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one
CID 11973980
(4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one
CID 11973981
5-[Tert-butyl(dimethyl)silyl]oxy-4,6-dihydroxy-6-methylcyclohex-2-en-1-one
CID 73158193
methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2-dihydroxycyclohex-3-ene-1-carboxylate
CID 10741419
(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclohex-2-en-1-one
CID 11065053
(4S,4aS,8aS)-8a-hydroxy-4-tri(propan-2-yl)silyloxy-4a,5-dihydro-4H-naphthalene-1,8-dione
CID 11291050
(4S,4aS,8aR)-8a-hydroxy-4-tri(propan-2-yl)silyloxy-4a,5-dihydro-4H-naphthalene-1,8-dione
CID 11439525
[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-prop-2-enyl-6-trimethylsilyloxycyclohex-3-en-1-yl] methanesulfonate
CID 71482457
(4S,5S,6S)-6-prop-2-enyl-4,5,6-tris(trimethylsilyloxy)cyclohex-2-en-1-one
CID 71482458
(4S,5S,6S)-6-prop-2-enyl-4,5-bis(triethylsilyloxy)-6-trimethylsilyloxycyclohex-2-en-1-one
CID 71482460
(4S,5R,6S)-6-prop-2-enyl-4,5,6-tris(trimethylsilyloxy)cyclohex-2-en-1-one
CID 71482595

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-6-methylcyclohex-2-en-1-one?
The IUPAC name of (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-6-methylcyclohex-2-en-1-one (CID 135010345) is (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-6-methylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-6-methylcyclohex-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)[C@@](C)(O)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-6-methylcyclohex-2-en-1-one?
The InChIKey is ANBKIMNEESQOLM-URLQWDBASA-N. The full InChI is InChI=1S/C19H38O4Si2/c1-17(2,3)24(8,9)22-14-12-13-15(20)19(7,21)16(14)23-25(10,11)18(4,5)6/h12-14,16,21H,1-11H3/t14-,16-,19+/m0/s1.
What are the key properties of (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-6-methylcyclohex-2-en-1-one?
(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-6-methylcyclohex-2-en-1-one has a molecular weight of 386.68 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 135010345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).