[(3R,4S)-4-benzoyloxy-6-(diethoxymethyl)-3,4-dihydro-2H-pyran-3-yl] benzoate

C24H26O7 — CID 23251981

IUPAC[(3R,4S)-4-benzoyloxy-6-(diethoxymethyl)-3,4-dihydro-2H-pyran-3-yl] benzoate
SMILESCCOC(OCC)C1=C[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)CO1
InChIInChI=1S/C24H26O7/c1-3-27-24(28-4-2)20-15-19(30-22(25)17-11-7-5-8-12-17)21(16-29-20)31-23(26)18-13-9-6-10-14-18/h5-15,19,21,24H,3-4,16H2,1-2H3/t19-,21+/m0/s1
InChIKeyPLLSZUOUPZHUKP-PZJWPPBQSA-N
MW426.47 g/mol
LogP3.75
Rot. Bonds9

About [(3R,4S)-4-benzoyloxy-6-(diethoxymethyl)-3,4-dihydro-2H-pyran-3-yl] benzoate

[(3R,4S)-4-benzoyloxy-6-(diethoxymethyl)-3,4-dihydro-2H-pyran-3-yl] benzoate (PubChem CID 23251981) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is [(3R,4S)-4-benzoyloxy-6-(diethoxymethyl)-3,4-dihydro-2H-pyran-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S)-4-benzoyloxy-6-(diethoxymethyl)-3,4-dihydro-2H-pyran-3-yl] benzoate
PubChem CID23251981
Molecular FormulaC24H26O7
Molecular Weight426.47 g/mol
Exact Mass426.17
IUPAC Name[(3R,4S)-4-benzoyloxy-6-(diethoxymethyl)-3,4-dihydro-2H-pyran-3-yl] benzoate
SMILESCCOC(OCC)C1=C[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)CO1
InChIInChI=1S/C24H26O7/c1-3-27-24(28-4-2)20-15-19(30-22(25)17-11-7-5-8-12-17)21(16-29-20)31-23(26)18-13-9-6-10-14-18/h5-15,19,21,24H,3-4,16H2,1-2H3/t19-,21+/m0/s1
InChIKeyPLLSZUOUPZHUKP-PZJWPPBQSA-N
XLogP3.75
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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[(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate
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CID 70003334
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate
CID 100984152
[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
CID 14079539
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
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CID 10518800
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
(5-oxooxolan-3-yl) benzoate
CID 85106877
[4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-benzoyloxy-6-(diethoxymethyl)-3,4-dihydro-2H-pyran-3-yl] benzoate?
The IUPAC name of [(3R,4S)-4-benzoyloxy-6-(diethoxymethyl)-3,4-dihydro-2H-pyran-3-yl] benzoate (CID 23251981) is [(3R,4S)-4-benzoyloxy-6-(diethoxymethyl)-3,4-dihydro-2H-pyran-3-yl] benzoate.
What is the SMILES notation for [(3R,4S)-4-benzoyloxy-6-(diethoxymethyl)-3,4-dihydro-2H-pyran-3-yl] benzoate?
The canonical SMILES for [(3R,4S)-4-benzoyloxy-6-(diethoxymethyl)-3,4-dihydro-2H-pyran-3-yl] benzoate is CCOC(OCC)C1=C[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)CO1.
What is the InChIKey of [(3R,4S)-4-benzoyloxy-6-(diethoxymethyl)-3,4-dihydro-2H-pyran-3-yl] benzoate?
The InChIKey is PLLSZUOUPZHUKP-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H26O7/c1-3-27-24(28-4-2)20-15-19(30-22(25)17-11-7-5-8-12-17)21(16-29-20)31-23(26)18-13-9-6-10-14-18/h5-15,19,21,24H,3-4,16H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of [(3R,4S)-4-benzoyloxy-6-(diethoxymethyl)-3,4-dihydro-2H-pyran-3-yl] benzoate?
[(3R,4S)-4-benzoyloxy-6-(diethoxymethyl)-3,4-dihydro-2H-pyran-3-yl] benzoate has a molecular weight of 426.47 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-benzoyloxy-6-(diethoxymethyl)-3,4-dihydro-2H-pyran-3-yl] benzoate is sourced from PubChem (CID 23251981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).