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

C19H38O4Si2 — CID 102127983

IUPAC(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxycyclohex-2-en-1-one
SMILESCO[C@@H]1C(=O)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38O4Si2/c1-18(2,3)24(8,9)22-15-13-12-14(20)16(21-7)17(15)23-25(10,11)19(4,5)6/h12-13,15-17H,1-11H3/t15-,16+,17+/m0/s1
InChIKeyKSVCJFCFJAPLKQ-GVDBMIGSSA-N
MW386.68 g/mol
LogP4.92
Rot. Bonds5

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

(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxycyclohex-2-en-1-one (PubChem CID 102127983) 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-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxycyclohex-2-en-1-one
PubChem CID102127983
Molecular FormulaC19H38O4Si2
Molecular Weight386.68 g/mol
Exact Mass386.23
IUPAC Name(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxycyclohex-2-en-1-one
SMILESCO[C@@H]1C(=O)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38O4Si2/c1-18(2,3)24(8,9)22-15-13-12-14(20)16(21-7)17(15)23-25(10,11)19(4,5)6/h12-13,15-17H,1-11H3/t15-,16+,17+/m0/s1
InChIKeyKSVCJFCFJAPLKQ-GVDBMIGSSA-N
XLogP4.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.68
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10890036
(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
(3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 14679840
(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-one
CID 101576209
[(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate
CID 102288158
(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-6-methylcyclohex-2-en-1-one
CID 135010345
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556
(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 15364500
2-[(Z)-4-(2-oxo-3-triethylsilyloxypropoxy)but-1-enyl]-4-triethylsilyloxycyclopent-2-en-1-one
CID 70469834
2-[4-(2-Oxo-3-triethylsilyloxypropoxy)but-1-enyl]-4-triethylsilyloxycyclopent-2-en-1-one
CID 70469836
5-[Tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 85186403

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxycyclohex-2-en-1-one?
The IUPAC name of (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxycyclohex-2-en-1-one (CID 102127983) is (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxycyclohex-2-en-1-one.
What is the SMILES notation for (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxycyclohex-2-en-1-one?
The canonical SMILES for (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxycyclohex-2-en-1-one is CO[C@@H]1C(=O)C=C[C@H](O[Si](C)(C)C(C)(C)C)[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-methoxycyclohex-2-en-1-one?
The InChIKey is KSVCJFCFJAPLKQ-GVDBMIGSSA-N. The full InChI is InChI=1S/C19H38O4Si2/c1-18(2,3)24(8,9)22-15-13-12-14(20)16(21-7)17(15)23-25(10,11)19(4,5)6/h12-13,15-17H,1-11H3/t15-,16+,17+/m0/s1.
What are the key properties of (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxycyclohex-2-en-1-one?
(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxycyclohex-2-en-1-one has a molecular weight of 386.68 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 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-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 102127983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).