[(2R,3S)-3-benzoyloxy-6-[(E)-but-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate

C24H24O6 — CID 101098867

IUPAC[(2R,3S)-3-benzoyloxy-6-[(E)-but-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate
SMILESC/C=C/COC1C=C[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C24H24O6/c1-2-3-16-27-22-15-14-20(30-24(26)19-12-8-5-9-13-19)21(29-22)17-28-23(25)18-10-6-4-7-11-18/h2-15,20-22H,16-17H2,1H3/b3-2+/t20-,21+,22?/m0/s1
InChIKeyKCYSXBWBXGJFHB-LJNXWXBHSA-N
MW408.45 g/mol
LogP3.94
Rot. Bonds8

About [(2R,3S)-3-benzoyloxy-6-[(E)-but-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate

[(2R,3S)-3-benzoyloxy-6-[(E)-but-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate (PubChem CID 101098867) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is [(2R,3S)-3-benzoyloxy-6-[(E)-but-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S)-3-benzoyloxy-6-[(E)-but-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate
PubChem CID101098867
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Name[(2R,3S)-3-benzoyloxy-6-[(E)-but-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate
SMILESC/C=C/COC1C=C[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C24H24O6/c1-2-3-16-27-22-15-14-20(30-24(26)19-12-8-5-9-13-19)21(29-22)17-28-23(25)18-10-6-4-7-11-18/h2-15,20-22H,16-17H2,1H3/b3-2+/t20-,21+,22?/m0/s1
InChIKeyKCYSXBWBXGJFHB-LJNXWXBHSA-N
XLogP3.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3S)-3-benzoyloxy-6-[(E)-but-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate with MolForge

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Related Compounds

(3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate
CID 12897407
[(E)-but-2-enyl] benzoate
CID 5352600
[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135030712
[(2R,3S,6S)-3-acetyloxy-6-[(E)-hex-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101193810
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(2R,3S,6R)-3-[[(2R,3S,6S)-3-benzoyloxy-2-(benzoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 46862632
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
(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
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-benzoyloxy-6-[(E)-but-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S)-3-benzoyloxy-6-[(E)-but-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate (CID 101098867) is [(2R,3S)-3-benzoyloxy-6-[(E)-but-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S)-3-benzoyloxy-6-[(E)-but-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S)-3-benzoyloxy-6-[(E)-but-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate is C/C=C/COC1C=C[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1.
What is the InChIKey of [(2R,3S)-3-benzoyloxy-6-[(E)-but-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate?
The InChIKey is KCYSXBWBXGJFHB-LJNXWXBHSA-N. The full InChI is InChI=1S/C24H24O6/c1-2-3-16-27-22-15-14-20(30-24(26)19-12-8-5-9-13-19)21(29-22)17-28-23(25)18-10-6-4-7-11-18/h2-15,20-22H,16-17H2,1H3/b3-2+/t20-,21+,22?/m0/s1.
What are the key properties of [(2R,3S)-3-benzoyloxy-6-[(E)-but-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate?
[(2R,3S)-3-benzoyloxy-6-[(E)-but-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate has a molecular weight of 408.45 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-benzoyloxy-6-[(E)-but-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate is sourced from PubChem (CID 101098867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).