(4-methoxyphenyl)methyl (1R,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodo-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

C21H27IO6Si — CID 11670979

IUPAC(4-methoxyphenyl)methyl (1R,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodo-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(I)C(=O)[C@H]3O[C@H]3[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H27IO6Si/c1-21(2,3)29(5,6)28-17-14(15(22)16(23)18-19(17)27-18)20(24)26-11-12-7-9-13(25-4)10-8-12/h7-10,17-19H,11H2,1-6H3/t17-,18-,19+/m1/s1
InChIKeyVHGDSCHITBMCDF-QRVBRYPASA-N
MW530.43 g/mol
LogP4.17
Rot. Bonds6

About (4-methoxyphenyl)methyl (1R,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodo-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

(4-methoxyphenyl)methyl (1R,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodo-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate (PubChem CID 11670979) has the molecular formula C21H27IO6Si and a molecular weight of 530.43 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (1R,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodo-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (1R,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodo-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
PubChem CID11670979
Molecular FormulaC21H27IO6Si
Molecular Weight530.43 g/mol
Exact Mass530.06
IUPAC Name(4-methoxyphenyl)methyl (1R,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodo-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(I)C(=O)[C@H]3O[C@H]3[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H27IO6Si/c1-21(2,3)29(5,6)28-17-14(15(22)16(23)18-19(17)27-18)20(24)26-11-12-7-9-13(25-4)10-8-12/h7-10,17-19H,11H2,1-6H3/t17-,18-,19+/m1/s1
InChIKeyVHGDSCHITBMCDF-QRVBRYPASA-N
XLogP4.17
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methylphenyl)methoxy]-7,7a-dihydro-1aH-naphtho[2,3-b]oxiren-2-one
CID 162420005
3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
CID 85404241
(4-methoxyphenyl)methyl 2-amino-3,3-dimethylbutanoate
CID 61304700
(4aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 117071050
(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
[6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate
CID 169262430
[(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate
CID 11285500
tert-butyl-[(2S,3R,4S,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-2-methyloxan-3-yl]oxy-dimethylsilane
CID 134896322
(2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one
CID 67817959
benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate
CID 101131554
(3aR,4R,5R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,7,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]dioxol-6-one
CID 11648370
(4-methoxyphenyl)methyl 3-amino-2-methylbenzoate
CID 61308912

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (1R,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodo-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (1R,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodo-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate (CID 11670979) is (4-methoxyphenyl)methyl (1R,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodo-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (1R,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodo-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (1R,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodo-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate is COc1ccc(COC(=O)C2=C(I)C(=O)[C@H]3O[C@H]3[C@@H]2O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (1R,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodo-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The InChIKey is VHGDSCHITBMCDF-QRVBRYPASA-N. The full InChI is InChI=1S/C21H27IO6Si/c1-21(2,3)29(5,6)28-17-14(15(22)16(23)18-19(17)27-18)20(24)26-11-12-7-9-13(25-4)10-8-12/h7-10,17-19H,11H2,1-6H3/t17-,18-,19+/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (1R,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodo-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
(4-methoxyphenyl)methyl (1R,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodo-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate has a molecular weight of 530.43 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (1R,2R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodo-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate is sourced from PubChem (CID 11670979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).