methyl (3R,4S,5S,6R)-3-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate

C22H42O7Si2 — CID 10695875

IUPACmethyl (3R,4S,5S,6R)-3-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](OC(C)=O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O7Si2/c1-14(23)27-16-13-15(20(25)26-8)18(28-30(9,10)21(2,3)4)19(17(16)24)29-31(11,12)22(5,6)7/h13,16-19,24H,1-12H3/t16-,17+,18-,19+/m1/s1
InChIKeyOBPMUXDTOFFDPL-HCXYKTFWSA-N
MW474.74 g/mol
LogP4.17
Rot. Bonds6

About methyl (3R,4S,5S,6R)-3-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate

methyl (3R,4S,5S,6R)-3-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate (PubChem CID 10695875) has the molecular formula C22H42O7Si2 and a molecular weight of 474.74 g/mol. Its IUPAC name is methyl (3R,4S,5S,6R)-3-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5S,6R)-3-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate
PubChem CID10695875
Molecular FormulaC22H42O7Si2
Molecular Weight474.74 g/mol
Exact Mass474.25
IUPAC Namemethyl (3R,4S,5S,6R)-3-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](OC(C)=O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O7Si2/c1-14(23)27-16-13-15(20(25)26-8)18(28-30(9,10)21(2,3)4)19(17(16)24)29-31(11,12)22(5,6)7/h13,16-19,24H,1-12H3/t16-,17+,18-,19+/m1/s1
InChIKeyOBPMUXDTOFFDPL-HCXYKTFWSA-N
XLogP4.17
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.74
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Pericosine B
CID 10082092
methyl (3R,4S,5R)-4-hydroxy-3,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate
CID 14034006
methyl (3R,4R,5R)-3-hydroxy-4,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate
CID 14034010
(3R,4S,5R)-Butyl 3,4,5-Trihydroxycyclohex-1-enecarboxylate
CID 131667381
Pericosine C
CID 24744626
methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate
CID 11287404
Methyl (3R,4S,5R)-3,5-bis[(tert-butyldimethylsilyl)oxy]-4-methoxycyclohex-1-enecarboxylate
CID 139085651
methyl (3R,4R,5R)-5-acetyloxy-3,4-dihydroxycyclohexene-1-carboxylate
CID 10059723
methyl (3S,4S,5S,6S)-6-acetyloxy-3,4,5-trihydroxycyclohexene-1-carboxylate
CID 11288058
(2S)-4-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
CID 11400168
(1aR,2R,5R,7S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one
CID 11653286
methyl (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methoxycyclohexene-1-carboxylate
CID 16756814

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5S,6R)-3-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4S,5S,6R)-3-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate (CID 10695875) is methyl (3R,4S,5S,6R)-3-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4S,5S,6R)-3-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4S,5S,6R)-3-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate is COC(=O)C1=C[C@@H](OC(C)=O)[C@H](O)[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 methyl (3R,4S,5S,6R)-3-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate?
The InChIKey is OBPMUXDTOFFDPL-HCXYKTFWSA-N. The full InChI is InChI=1S/C22H42O7Si2/c1-14(23)27-16-13-15(20(25)26-8)18(28-30(9,10)21(2,3)4)19(17(16)24)29-31(11,12)22(5,6)7/h13,16-19,24H,1-12H3/t16-,17+,18-,19+/m1/s1.
What are the key properties of methyl (3R,4S,5S,6R)-3-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate?
methyl (3R,4S,5S,6R)-3-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate has a molecular weight of 474.74 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5S,6R)-3-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 10695875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).