[(2R,3S,4R,5S)-4-acetyloxy-5-(2-acetyloxy-4-formylphenoxy)-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate

C31H28O11 — CID 11006342

IUPAC[(2R,3S,4R,5S)-4-acetyloxy-5-(2-acetyloxy-4-formylphenoxy)-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate
SMILESCC(=O)Oc1cc(C=O)ccc1O[C@@H]1O[C@H]([C@@H](C)OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C31H28O11/c1-18(37-29(35)22-10-6-4-7-11-22)26-27(41-30(36)23-12-8-5-9-13-23)28(39-20(3)34)31(42-26)40-24-15-14-21(17-32)16-25(24)38-19(2)33/h4-18,26-28,31H,1-3H3/t18-,26-,27+,28-,31-/m1/s1
InChIKeyWLUDKFUWDYJPJP-QEQIQQMDSA-N
MW576.55 g/mol
LogP3.93
Rot. Bonds10

About [(2R,3S,4R,5S)-4-acetyloxy-5-(2-acetyloxy-4-formylphenoxy)-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate

[(2R,3S,4R,5S)-4-acetyloxy-5-(2-acetyloxy-4-formylphenoxy)-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate (PubChem CID 11006342) has the molecular formula C31H28O11 and a molecular weight of 576.55 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-4-acetyloxy-5-(2-acetyloxy-4-formylphenoxy)-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-4-acetyloxy-5-(2-acetyloxy-4-formylphenoxy)-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate
PubChem CID11006342
Molecular FormulaC31H28O11
Molecular Weight576.55 g/mol
Exact Mass576.16
IUPAC Name[(2R,3S,4R,5S)-4-acetyloxy-5-(2-acetyloxy-4-formylphenoxy)-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate
SMILESCC(=O)Oc1cc(C=O)ccc1O[C@@H]1O[C@H]([C@@H](C)OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C31H28O11/c1-18(37-29(35)22-10-6-4-7-11-22)26-27(41-30(36)23-12-8-5-9-13-23)28(39-20(3)34)31(42-26)40-24-15-14-21(17-32)16-25(24)38-19(2)33/h4-18,26-28,31H,1-3H3/t18-,26-,27+,28-,31-/m1/s1
InChIKeyWLUDKFUWDYJPJP-QEQIQQMDSA-N
XLogP3.93
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5R,6R)-2-[5-(2-acetyloxyethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-3,5-dibenzoyloxy-6-[(1R)-1-benzoyloxyethyl]oxan-4-yl] benzoate
CID 68989695
[(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate
CID 70023241
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)-2-methyloxan-3-yl] acetate
CID 139338634
[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[3-chloro-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-4-yl] benzoate
CID 68986736
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-formyl-2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 124901411
[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]oxan-4-yl] benzoate
CID 68986245
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[3,5-diacetyloxy-2-(1-acetyloxyethyl)-6-(4-bromo-2-chlorophenoxy)oxan-4-yl] acetate
CID 123668070
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(1S)-1-benzoyloxyethyl]oxan-2-yl]methyl benzoate
CID 10747502
[3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate
CID 59731280
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 170180708
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-ethoxy-4-formylphenoxy)oxan-2-yl]methyl acetate
CID 91758113

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-4-acetyloxy-5-(2-acetyloxy-4-formylphenoxy)-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5S)-4-acetyloxy-5-(2-acetyloxy-4-formylphenoxy)-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate (CID 11006342) is [(2R,3S,4R,5S)-4-acetyloxy-5-(2-acetyloxy-4-formylphenoxy)-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5S)-4-acetyloxy-5-(2-acetyloxy-4-formylphenoxy)-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5S)-4-acetyloxy-5-(2-acetyloxy-4-formylphenoxy)-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate is CC(=O)Oc1cc(C=O)ccc1O[C@@H]1O[C@H]([C@@H](C)OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S)-4-acetyloxy-5-(2-acetyloxy-4-formylphenoxy)-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate?
The InChIKey is WLUDKFUWDYJPJP-QEQIQQMDSA-N. The full InChI is InChI=1S/C31H28O11/c1-18(37-29(35)22-10-6-4-7-11-22)26-27(41-30(36)23-12-8-5-9-13-23)28(39-20(3)34)31(42-26)40-24-15-14-21(17-32)16-25(24)38-19(2)33/h4-18,26-28,31H,1-3H3/t18-,26-,27+,28-,31-/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-4-acetyloxy-5-(2-acetyloxy-4-formylphenoxy)-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate?
[(2R,3S,4R,5S)-4-acetyloxy-5-(2-acetyloxy-4-formylphenoxy)-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate has a molecular weight of 576.55 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-4-acetyloxy-5-(2-acetyloxy-4-formylphenoxy)-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate is sourced from PubChem (CID 11006342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).