methyl (2S,4R)-6-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-2-methyl-3-oxo-4-phenylmethoxy-2-trimethylsilyloxyhept-6-enoate

C32H52O6Si2 — CID 134962458

IUPACmethyl (2S,4R)-6-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-2-methyl-3-oxo-4-phenylmethoxy-2-trimethylsilyloxyhept-6-enoate
SMILESC=C(C[C@@H](OCc1ccccc1)C(=O)[C@](C)(O[Si](C)(C)C)C(=O)OC)[C@@H]1CC=C(C)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C32H52O6Si2/c1-23-18-19-26(21-27(23)37-40(11,12)31(3,4)5)24(2)20-28(36-22-25-16-14-13-15-17-25)29(33)32(6,30(34)35-7)38-39(8,9)10/h13-18,26-28H,2,19-22H2,1,3-12H3/t26-,27-,28-,32+/m1/s1
InChIKeyVIHIIMNLUSCPHB-UPVLHCIQSA-N
MW588.93 g/mol
LogP7.62
Rot. Bonds13

About methyl (2S,4R)-6-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-2-methyl-3-oxo-4-phenylmethoxy-2-trimethylsilyloxyhept-6-enoate

methyl (2S,4R)-6-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-2-methyl-3-oxo-4-phenylmethoxy-2-trimethylsilyloxyhept-6-enoate (PubChem CID 134962458) has the molecular formula C32H52O6Si2 and a molecular weight of 588.93 g/mol. Its IUPAC name is methyl (2S,4R)-6-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-2-methyl-3-oxo-4-phenylmethoxy-2-trimethylsilyloxyhept-6-enoate.

Molecular Properties

Compound Namemethyl (2S,4R)-6-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-2-methyl-3-oxo-4-phenylmethoxy-2-trimethylsilyloxyhept-6-enoate
PubChem CID134962458
Molecular FormulaC32H52O6Si2
Molecular Weight588.93 g/mol
Exact Mass588.33
IUPAC Namemethyl (2S,4R)-6-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-2-methyl-3-oxo-4-phenylmethoxy-2-trimethylsilyloxyhept-6-enoate
SMILESC=C(C[C@@H](OCc1ccccc1)C(=O)[C@](C)(O[Si](C)(C)C)C(=O)OC)[C@@H]1CC=C(C)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C32H52O6Si2/c1-23-18-19-26(21-27(23)37-40(11,12)31(3,4)5)24(2)20-28(36-22-25-16-14-13-15-17-25)29(33)32(6,30(34)35-7)38-39(8,9)10/h13-18,26-28H,2,19-22H2,1,3-12H3/t26-,27-,28-,32+/m1/s1
InChIKeyVIHIIMNLUSCPHB-UPVLHCIQSA-N
XLogP7.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.93
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S,4R)-6-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-2-methyl-3-oxo-4-phenylmethoxy-2-trimethylsilyloxyhept-6-enoate with MolForge

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Related Compounds

benzyl 2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]acetate
CID 12192987
benzyl 2-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methoxy]acetate
CID 12192989
benzyl 2-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methoxy]acetate
CID 44438932
methyl 2-[(4R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]acetate
CID 134837499
(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 134837826
1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 10786824
benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxohexanoate
CID 10872222
[(2R)-1-methoxy-1-oxo-3-trityloxypropan-2-yl] 3-oxooctadecanoate
CID 11734907
(4S)-Benzyl 4-((tert-butyldimethylsilyl)oxy)-2,5-dimethyl-3-oxohexanoate
CID 11760648
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,5S,6S)-5-methyl-4-oxo-6-[(E)-2-phenylethenyl]oxan-2-yl]acetate
CID 102338796
methyl (2S)-2-methyl-3-oxo-4-phenylmethoxy-2-trimethylsilyloxybutanoate
CID 134962460
methyl (2S,4R)-6-[(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methylcyclopent-2-en-1-yl]-2-methyl-3-oxo-4-phenylmethoxy-2-trimethylsilyloxyhept-6-enoate
CID 134962461

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-6-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-2-methyl-3-oxo-4-phenylmethoxy-2-trimethylsilyloxyhept-6-enoate?
The IUPAC name of methyl (2S,4R)-6-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-2-methyl-3-oxo-4-phenylmethoxy-2-trimethylsilyloxyhept-6-enoate (CID 134962458) is methyl (2S,4R)-6-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-2-methyl-3-oxo-4-phenylmethoxy-2-trimethylsilyloxyhept-6-enoate.
What is the SMILES notation for methyl (2S,4R)-6-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-2-methyl-3-oxo-4-phenylmethoxy-2-trimethylsilyloxyhept-6-enoate?
The canonical SMILES for methyl (2S,4R)-6-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-2-methyl-3-oxo-4-phenylmethoxy-2-trimethylsilyloxyhept-6-enoate is C=C(C[C@@H](OCc1ccccc1)C(=O)[C@](C)(O[Si](C)(C)C)C(=O)OC)[C@@H]1CC=C(C)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl (2S,4R)-6-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-2-methyl-3-oxo-4-phenylmethoxy-2-trimethylsilyloxyhept-6-enoate?
The InChIKey is VIHIIMNLUSCPHB-UPVLHCIQSA-N. The full InChI is InChI=1S/C32H52O6Si2/c1-23-18-19-26(21-27(23)37-40(11,12)31(3,4)5)24(2)20-28(36-22-25-16-14-13-15-17-25)29(33)32(6,30(34)35-7)38-39(8,9)10/h13-18,26-28H,2,19-22H2,1,3-12H3/t26-,27-,28-,32+/m1/s1.
What are the key properties of methyl (2S,4R)-6-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-2-methyl-3-oxo-4-phenylmethoxy-2-trimethylsilyloxyhept-6-enoate?
methyl (2S,4R)-6-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-2-methyl-3-oxo-4-phenylmethoxy-2-trimethylsilyloxyhept-6-enoate has a molecular weight of 588.93 g/mol, XLogP of 7.62, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-6-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]-2-methyl-3-oxo-4-phenylmethoxy-2-trimethylsilyloxyhept-6-enoate is sourced from PubChem (CID 134962458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).