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

C29H38O8Si — CID 101002969

IUPAC2-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
SMILESCOC(=O)C1(C(=O)OCC[Si](C)(C)C)[C@@H](OCc2ccc(OC)cc2)C[C@@H](OCc2ccccc2)[C@@H]2O[C@@H]21
InChIInChI=1S/C29H38O8Si/c1-32-22-13-11-21(12-14-22)19-36-24-17-23(35-18-20-9-7-6-8-10-20)25-26(37-25)29(24,27(30)33-2)28(31)34-15-16-38(3,4)5/h6-14,23-26H,15-19H2,1-5H3/t23-,24+,25+,26+,29?/m1/s1
InChIKeyHXAOJEPCBQMKNF-HTXVTRAASA-N
MW542.70 g/mol
LogP4.38
Rot. Bonds12

About 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

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 (PubChem CID 101002969) has the molecular formula C29H38O8Si and a molecular weight of 542.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID101002969
Molecular FormulaC29H38O8Si
Molecular Weight542.70 g/mol
Exact Mass542.23
IUPAC Name2-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
SMILESCOC(=O)C1(C(=O)OCC[Si](C)(C)C)[C@@H](OCc2ccc(OC)cc2)C[C@@H](OCc2ccccc2)[C@@H]2O[C@@H]21
InChIInChI=1S/C29H38O8Si/c1-32-22-13-11-21(12-14-22)19-36-24-17-23(35-18-20-9-7-6-8-10-20)25-26(37-25)29(24,27(30)33-2)28(31)34-15-16-38(3,4)5/h6-14,23-26H,15-19H2,1-5H3/t23-,24+,25+,26+,29?/m1/s1
InChIKeyHXAOJEPCBQMKNF-HTXVTRAASA-N
XLogP4.38
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.70
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 1-O'-(2-trimethylsilylethyl) (1S,4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]cyclohex-2-ene-1,1-dicarboxylate
CID 10503086
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
(2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one
CID 10602885
2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 23252917
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
(1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 88524591
benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate
CID 102456608
[(2R,3R,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11365130
[(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate
CID 53243071
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
(1R,3R,5S)-2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)cyclohexan-1-ol
CID 146033980

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1(C(=O)OCC[Si](C)(C)C)[C@@H](OCc2ccc(OC)cc2)C[C@@H](OCc2ccccc2)[C@@H]2O[C@@H]21.
What is the InChIKey of 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?
The InChIKey is HXAOJEPCBQMKNF-HTXVTRAASA-N. The full InChI is InChI=1S/C29H38O8Si/c1-32-22-13-11-21(12-14-22)19-36-24-17-23(35-18-20-9-7-6-8-10-20)25-26(37-25)29(24,27(30)33-2)28(31)34-15-16-38(3,4)5/h6-14,23-26H,15-19H2,1-5H3/t23-,24+,25+,26+,29?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 542.70 g/mol, XLogP of 4.38, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101002969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).