[(2S,3R,4S,5S)-3-benzoyloxy-2-methoxy-5-prop-2-enyloxan-4-yl] benzoate

C23H24O6 — CID 102593782

IUPAC[(2S,3R,4S,5S)-3-benzoyloxy-2-methoxy-5-prop-2-enyloxan-4-yl] benzoate
SMILESC=CC[C@H]1CO[C@H](OC)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C23H24O6/c1-3-10-18-15-27-23(26-2)20(29-22(25)17-13-8-5-9-14-17)19(18)28-21(24)16-11-6-4-7-12-16/h3-9,11-14,18-20,23H,1,10,15H2,2H3/t18-,19-,20+,23-/m0/s1
InChIKeyDNFFHPYUMDFVKM-GJPOJAMWSA-N
MW396.44 g/mol
LogP3.63
Rot. Bonds7

About [(2S,3R,4S,5S)-3-benzoyloxy-2-methoxy-5-prop-2-enyloxan-4-yl] benzoate

[(2S,3R,4S,5S)-3-benzoyloxy-2-methoxy-5-prop-2-enyloxan-4-yl] benzoate (PubChem CID 102593782) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-3-benzoyloxy-2-methoxy-5-prop-2-enyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-3-benzoyloxy-2-methoxy-5-prop-2-enyloxan-4-yl] benzoate
PubChem CID102593782
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name[(2S,3R,4S,5S)-3-benzoyloxy-2-methoxy-5-prop-2-enyloxan-4-yl] benzoate
SMILESC=CC[C@H]1CO[C@H](OC)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C23H24O6/c1-3-10-18-15-27-23(26-2)20(29-22(25)17-13-8-5-9-14-17)19(18)28-21(24)16-11-6-4-7-12-16/h3-9,11-14,18-20,23H,1,10,15H2,2H3/t18-,19-,20+,23-/m0/s1
InChIKeyDNFFHPYUMDFVKM-GJPOJAMWSA-N
XLogP3.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5S)-3-benzoyloxy-2-methoxy-5-prop-2-enyloxan-4-yl] benzoate with MolForge

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Related Compounds

[(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 134427493
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(prop-2-enoxycarbonyloxy)oxan-3-yl] benzoate
CID 6613806
[(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate
CID 102458438
[(2S,3S,4S,5S)-5-amino-4-hydroxy-2-prop-2-enoxyoxan-3-yl] benzoate
CID 139409454
[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
CID 163022337
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094517
(4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate
CID 140895417
[(2R,3R,4S,5S,6S)-2-(aminomethyl)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 10601643
[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] benzoate
CID 131884606

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-3-benzoyloxy-2-methoxy-5-prop-2-enyloxan-4-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5S)-3-benzoyloxy-2-methoxy-5-prop-2-enyloxan-4-yl] benzoate (CID 102593782) is [(2S,3R,4S,5S)-3-benzoyloxy-2-methoxy-5-prop-2-enyloxan-4-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5S)-3-benzoyloxy-2-methoxy-5-prop-2-enyloxan-4-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5S)-3-benzoyloxy-2-methoxy-5-prop-2-enyloxan-4-yl] benzoate is C=CC[C@H]1CO[C@H](OC)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5S)-3-benzoyloxy-2-methoxy-5-prop-2-enyloxan-4-yl] benzoate?
The InChIKey is DNFFHPYUMDFVKM-GJPOJAMWSA-N. The full InChI is InChI=1S/C23H24O6/c1-3-10-18-15-27-23(26-2)20(29-22(25)17-13-8-5-9-14-17)19(18)28-21(24)16-11-6-4-7-12-16/h3-9,11-14,18-20,23H,1,10,15H2,2H3/t18-,19-,20+,23-/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-3-benzoyloxy-2-methoxy-5-prop-2-enyloxan-4-yl] benzoate?
[(2S,3R,4S,5S)-3-benzoyloxy-2-methoxy-5-prop-2-enyloxan-4-yl] benzoate has a molecular weight of 396.44 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-3-benzoyloxy-2-methoxy-5-prop-2-enyloxan-4-yl] benzoate is sourced from PubChem (CID 102593782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).