[(2S,3R,4R,5S)-5-acetyloxy-3-benzoyloxy-2-methoxy-6-methylideneoxan-4-yl] benzoate

C23H22O8 — CID 23258787

IUPAC[(2S,3R,4R,5S)-5-acetyloxy-3-benzoyloxy-2-methoxy-6-methylideneoxan-4-yl] benzoate
SMILESC=C1O[C@H](OC)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C23H22O8/c1-14-18(29-15(2)24)19(30-21(25)16-10-6-4-7-11-16)20(23(27-3)28-14)31-22(26)17-12-8-5-9-13-17/h4-13,18-20,23H,1H2,2-3H3/t18-,19-,20-,23+/m1/s1
InChIKeyUNVYAZBEKIQETR-URFJDIBFSA-N
MW426.42 g/mol
LogP2.89
Rot. Bonds6

About [(2S,3R,4R,5S)-5-acetyloxy-3-benzoyloxy-2-methoxy-6-methylideneoxan-4-yl] benzoate

[(2S,3R,4R,5S)-5-acetyloxy-3-benzoyloxy-2-methoxy-6-methylideneoxan-4-yl] benzoate (PubChem CID 23258787) has the molecular formula C23H22O8 and a molecular weight of 426.42 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-5-acetyloxy-3-benzoyloxy-2-methoxy-6-methylideneoxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-5-acetyloxy-3-benzoyloxy-2-methoxy-6-methylideneoxan-4-yl] benzoate
PubChem CID23258787
Molecular FormulaC23H22O8
Molecular Weight426.42 g/mol
Exact Mass426.13
IUPAC Name[(2S,3R,4R,5S)-5-acetyloxy-3-benzoyloxy-2-methoxy-6-methylideneoxan-4-yl] benzoate
SMILESC=C1O[C@H](OC)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C23H22O8/c1-14-18(29-15(2)24)19(30-21(25)16-10-6-4-7-11-16)20(23(27-3)28-14)31-22(26)17-12-8-5-9-13-17/h4-13,18-20,23H,1H2,2-3H3/t18-,19-,20-,23+/m1/s1
InChIKeyUNVYAZBEKIQETR-URFJDIBFSA-N
XLogP2.89
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5S)-5-acetyloxy-3-benzoyloxy-2-methoxy-6-methylideneoxan-4-yl] benzoate with MolForge

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Related Compounds

[(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
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(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
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate
CID 4317109
[(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 134427493
[(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate
CID 69240332
[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107500
[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041809
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-5-acetyloxy-3-benzoyloxy-2-methoxy-6-methylideneoxan-4-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5S)-5-acetyloxy-3-benzoyloxy-2-methoxy-6-methylideneoxan-4-yl] benzoate (CID 23258787) is [(2S,3R,4R,5S)-5-acetyloxy-3-benzoyloxy-2-methoxy-6-methylideneoxan-4-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5S)-5-acetyloxy-3-benzoyloxy-2-methoxy-6-methylideneoxan-4-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5S)-5-acetyloxy-3-benzoyloxy-2-methoxy-6-methylideneoxan-4-yl] benzoate is C=C1O[C@H](OC)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S)-5-acetyloxy-3-benzoyloxy-2-methoxy-6-methylideneoxan-4-yl] benzoate?
The InChIKey is UNVYAZBEKIQETR-URFJDIBFSA-N. The full InChI is InChI=1S/C23H22O8/c1-14-18(29-15(2)24)19(30-21(25)16-10-6-4-7-11-16)20(23(27-3)28-14)31-22(26)17-12-8-5-9-13-17/h4-13,18-20,23H,1H2,2-3H3/t18-,19-,20-,23+/m1/s1.
What are the key properties of [(2S,3R,4R,5S)-5-acetyloxy-3-benzoyloxy-2-methoxy-6-methylideneoxan-4-yl] benzoate?
[(2S,3R,4R,5S)-5-acetyloxy-3-benzoyloxy-2-methoxy-6-methylideneoxan-4-yl] benzoate has a molecular weight of 426.42 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-5-acetyloxy-3-benzoyloxy-2-methoxy-6-methylideneoxan-4-yl] benzoate is sourced from PubChem (CID 23258787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).