1-O-methyl 1-O'-(2-trimethylsilylethyl) (1S,4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]cyclohex-2-ene-1,1-dicarboxylate

C22H32O7Si — CID 10503086

IUPAC1-O-methyl 1-O'-(2-trimethylsilylethyl) (1S,4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]cyclohex-2-ene-1,1-dicarboxylate
SMILESCOC(=O)[C@]1(C(=O)OCC[Si](C)(C)C)C=C[C@@H](O)C[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C22H32O7Si/c1-26-18-8-6-16(7-9-18)15-29-19-14-17(23)10-11-22(19,20(24)27-2)21(25)28-12-13-30(3,4)5/h6-11,17,19,23H,12-15H2,1-5H3/t17-,19+,22+/m1/s1
InChIKeyIIXMRQXIKBCDAP-LZNRXBQRSA-N
MW436.58 g/mol
LogP2.94
Rot. Bonds9

About 1-O-methyl 1-O'-(2-trimethylsilylethyl) (1S,4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]cyclohex-2-ene-1,1-dicarboxylate

1-O-methyl 1-O'-(2-trimethylsilylethyl) (1S,4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]cyclohex-2-ene-1,1-dicarboxylate (PubChem CID 10503086) has the molecular formula C22H32O7Si and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-O-methyl 1-O'-(2-trimethylsilylethyl) (1S,4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]cyclohex-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 1-O'-(2-trimethylsilylethyl) (1S,4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]cyclohex-2-ene-1,1-dicarboxylate
PubChem CID10503086
Molecular FormulaC22H32O7Si
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name1-O-methyl 1-O'-(2-trimethylsilylethyl) (1S,4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]cyclohex-2-ene-1,1-dicarboxylate
SMILESCOC(=O)[C@]1(C(=O)OCC[Si](C)(C)C)C=C[C@@H](O)C[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C22H32O7Si/c1-26-18-8-6-16(7-9-18)15-29-19-14-17(23)10-11-22(19,20(24)27-2)21(25)28-12-13-30(3,4)5/h6-11,17,19,23H,12-15H2,1-5H3/t17-,19+,22+/m1/s1
InChIKeyIIXMRQXIKBCDAP-LZNRXBQRSA-N
XLogP2.94
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-O-methyl 2-O'-(2-trimethylsilylethyl) (1R,3S,5R,6S)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-7-oxabicyclo[4.1.0]heptane-2,2-dicarboxylate
CID 101002969
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427
3-[(4-methoxyphenyl)methoxy]-N-methylspiro[3.4]octan-1-amine
CID 66359025
1-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]-4-methoxybenzene
CID 66345113
6-[(4-methoxyphenyl)methoxy]-7,7-dimethylcyclohept-3-en-1-ol
CID 162420333
(2R,3S,5R,6S)-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,6-dimethyloxan-3-ol
CID 11305715
(1S,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-prop-1-en-2-ylcyclopentane-1-carboxylic acid
CID 132543717
2-ethyl-3-[(4-methoxyphenyl)methoxy]-2-methylcyclobutan-1-one
CID 66367851
ethyl 3-[(4-methoxyphenyl)methoxy]cyclobutane-1-carboxylate
CID 118050829
dimethyl 6-[(4-methoxyphenyl)methoxy]-1-prop-2-enylcyclohexane-1,3-dicarboxylate
CID 58237300
(1R,2R,3R,4'S,4aR,6S,8aR)-1-ethenyl-6-[(4-methoxyphenyl)methoxy]-5,5,8a-trimethyl-4'-(2-trimethylsilylethoxy)spiro[3,4,4a,6,7,8-hexahydronaphthalene-2,3'-cyclopentene]-1,3-diol
CID 15818326
(2E,5Z,7R,8R)-8-hydroxy-7-[(4-methoxyphenyl)methoxy]-3-trimethylsilylcycloocta-2,5-dien-1-one
CID 11462133

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 1-O'-(2-trimethylsilylethyl) (1S,4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]cyclohex-2-ene-1,1-dicarboxylate?
The IUPAC name of 1-O-methyl 1-O'-(2-trimethylsilylethyl) (1S,4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]cyclohex-2-ene-1,1-dicarboxylate (CID 10503086) is 1-O-methyl 1-O'-(2-trimethylsilylethyl) (1S,4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]cyclohex-2-ene-1,1-dicarboxylate.
What is the SMILES notation for 1-O-methyl 1-O'-(2-trimethylsilylethyl) (1S,4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]cyclohex-2-ene-1,1-dicarboxylate?
The canonical SMILES for 1-O-methyl 1-O'-(2-trimethylsilylethyl) (1S,4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]cyclohex-2-ene-1,1-dicarboxylate is COC(=O)[C@]1(C(=O)OCC[Si](C)(C)C)C=C[C@@H](O)C[C@@H]1OCc1ccc(OC)cc1.
What is the InChIKey of 1-O-methyl 1-O'-(2-trimethylsilylethyl) (1S,4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]cyclohex-2-ene-1,1-dicarboxylate?
The InChIKey is IIXMRQXIKBCDAP-LZNRXBQRSA-N. The full InChI is InChI=1S/C22H32O7Si/c1-26-18-8-6-16(7-9-18)15-29-19-14-17(23)10-11-22(19,20(24)27-2)21(25)28-12-13-30(3,4)5/h6-11,17,19,23H,12-15H2,1-5H3/t17-,19+,22+/m1/s1.
What are the key properties of 1-O-methyl 1-O'-(2-trimethylsilylethyl) (1S,4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]cyclohex-2-ene-1,1-dicarboxylate?
1-O-methyl 1-O'-(2-trimethylsilylethyl) (1S,4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]cyclohex-2-ene-1,1-dicarboxylate has a molecular weight of 436.58 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 1-O'-(2-trimethylsilylethyl) (1S,4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]cyclohex-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 10503086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).