[(2R,3S,6S)-3-acetyloxy-6-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C19H24O7Si — CID 134923963

IUPAC[(2R,3S,6S)-3-acetyloxy-6-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C2=CC(=O)C([Si](C)(C)C)=CC2=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C19H24O7Si/c1-11(20)24-10-18-17(25-12(2)21)7-6-16(26-18)13-8-15(23)19(9-14(13)22)27(3,4)5/h6-9,16-18H,10H2,1-5H3/t16-,17-,18+/m0/s1
InChIKeyODABUHLKJKPTJM-OKZBNKHCSA-N
MW392.48 g/mol
LogP1.69
Rot. Bonds5

About [(2R,3S,6S)-3-acetyloxy-6-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3-acetyloxy-6-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134923963) has the molecular formula C19H24O7Si and a molecular weight of 392.48 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134923963
Molecular FormulaC19H24O7Si
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C2=CC(=O)C([Si](C)(C)C)=CC2=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C19H24O7Si/c1-11(20)24-10-18-17(25-12(2)21)7-6-16(26-18)13-8-15(23)19(9-14(13)22)27(3,4)5/h6-9,16-18H,10H2,1-5H3/t16-,17-,18+/m0/s1
InChIKeyODABUHLKJKPTJM-OKZBNKHCSA-N
XLogP1.69
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 134923963) is [(2R,3S,6S)-3-acetyloxy-6-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](C2=CC(=O)C([Si](C)(C)C)=CC2=O)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6S)-3-acetyloxy-6-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is ODABUHLKJKPTJM-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H24O7Si/c1-11(20)24-10-18-17(25-12(2)21)7-6-16(26-18)13-8-15(23)19(9-14(13)22)27(3,4)5/h6-9,16-18H,10H2,1-5H3/t16-,17-,18+/m0/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 392.48 g/mol, XLogP of 1.69, 5 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-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134923963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).