[(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C23H34O7Si — CID 86697578

IUPAC[(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCOc1ccc([C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H34O7Si/c1-15(24)27-14-22-20(28-16(2)25)12-11-18(29-22)17-9-10-19(26-6)21(13-17)30-31(7,8)23(3,4)5/h9-13,18,20,22H,14H2,1-8H3/t18-,20-,22+/m0/s1
InChIKeyCSMATLYXIUXVKO-RCZSKKKRSA-N
MW450.60 g/mol
LogP4.57
Rot. Bonds7

About [(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 86697578) has the molecular formula C23H34O7Si and a molecular weight of 450.60 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID86697578
Molecular FormulaC23H34O7Si
Molecular Weight450.60 g/mol
Exact Mass450.21
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCOc1ccc([C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H34O7Si/c1-15(24)27-14-22-20(28-16(2)25)12-11-18(29-22)17-9-10-19(26-6)21(13-17)30-31(7,8)23(3,4)5/h9-13,18,20,22H,14H2,1-8H3/t18-,20-,22+/m0/s1
InChIKeyCSMATLYXIUXVKO-RCZSKKKRSA-N
XLogP4.57
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-acetyloxy-6-[4-[3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 123617972
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11404409
[(2R,3S,6S)-3-acetyloxy-6-(3-tert-butyl-4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10882973
[(3S,6S)-3-acetyloxy-6-(4-aminophenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 144652849
[(2R,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
[(2R,3S,6S)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11279791
[(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate
CID 11755802
dimethyl 5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroindene-2,2-dicarboxylate
CID 101367443
[(2R,3S)-3-acetyloxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 118052431
[(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101038645
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 86697578) is [(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is COc1ccc([C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is CSMATLYXIUXVKO-RCZSKKKRSA-N. The full InChI is InChI=1S/C23H34O7Si/c1-15(24)27-14-22-20(28-16(2)25)12-11-18(29-22)17-9-10-19(26-6)21(13-17)30-31(7,8)23(3,4)5/h9-13,18,20,22H,14H2,1-8H3/t18-,20-,22+/m0/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 450.60 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 86697578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).