[(3R,4S,6S)-4,5-dibenzoyloxy-6-[[5-(hydroxymethyl)furan-2-yl]methoxy]-2-methyloxan-3-yl] benzoate

C33H30O10 — CID 91523472

IUPAC[(3R,4S,6S)-4,5-dibenzoyloxy-6-[[5-(hydroxymethyl)furan-2-yl]methoxy]-2-methyloxan-3-yl] benzoate
SMILESCC1O[C@H](OCc2ccc(CO)o2)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C33H30O10/c1-21-27(41-30(35)22-11-5-2-6-12-22)28(42-31(36)23-13-7-3-8-14-23)29(43-32(37)24-15-9-4-10-16-24)33(39-21)38-20-26-18-17-25(19-34)40-26/h2-18,21,27-29,33-34H,19-20H2,1H3/t21?,27-,28+,29?,33+/m1/s1
InChIKeyVYHFOMKZNDRUHU-KTLJYVDVSA-N
MW586.59 g/mol
LogP4.71
Rot. Bonds10

About [(3R,4S,6S)-4,5-dibenzoyloxy-6-[[5-(hydroxymethyl)furan-2-yl]methoxy]-2-methyloxan-3-yl] benzoate

[(3R,4S,6S)-4,5-dibenzoyloxy-6-[[5-(hydroxymethyl)furan-2-yl]methoxy]-2-methyloxan-3-yl] benzoate (PubChem CID 91523472) has the molecular formula C33H30O10 and a molecular weight of 586.59 g/mol. Its IUPAC name is [(3R,4S,6S)-4,5-dibenzoyloxy-6-[[5-(hydroxymethyl)furan-2-yl]methoxy]-2-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S,6S)-4,5-dibenzoyloxy-6-[[5-(hydroxymethyl)furan-2-yl]methoxy]-2-methyloxan-3-yl] benzoate
PubChem CID91523472
Molecular FormulaC33H30O10
Molecular Weight586.59 g/mol
Exact Mass586.18
IUPAC Name[(3R,4S,6S)-4,5-dibenzoyloxy-6-[[5-(hydroxymethyl)furan-2-yl]methoxy]-2-methyloxan-3-yl] benzoate
SMILESCC1O[C@H](OCc2ccc(CO)o2)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C33H30O10/c1-21-27(41-30(35)22-11-5-2-6-12-22)28(42-31(36)23-13-7-3-8-14-23)29(43-32(37)24-15-9-4-10-16-24)33(39-21)38-20-26-18-17-25(19-34)40-26/h2-18,21,27-29,33-34H,19-20H2,1H3/t21?,27-,28+,29?,33+/m1/s1
InChIKeyVYHFOMKZNDRUHU-KTLJYVDVSA-N
XLogP4.71
TPSA130.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.59
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[(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,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 102449200
[(2S,3R,4R,5S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 51066637
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 23241913
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate
CID 90733284
(5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl) benzoate
CID 58784411

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-4,5-dibenzoyloxy-6-[[5-(hydroxymethyl)furan-2-yl]methoxy]-2-methyloxan-3-yl] benzoate?
The IUPAC name of [(3R,4S,6S)-4,5-dibenzoyloxy-6-[[5-(hydroxymethyl)furan-2-yl]methoxy]-2-methyloxan-3-yl] benzoate (CID 91523472) is [(3R,4S,6S)-4,5-dibenzoyloxy-6-[[5-(hydroxymethyl)furan-2-yl]methoxy]-2-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(3R,4S,6S)-4,5-dibenzoyloxy-6-[[5-(hydroxymethyl)furan-2-yl]methoxy]-2-methyloxan-3-yl] benzoate?
The canonical SMILES for [(3R,4S,6S)-4,5-dibenzoyloxy-6-[[5-(hydroxymethyl)furan-2-yl]methoxy]-2-methyloxan-3-yl] benzoate is CC1O[C@H](OCc2ccc(CO)o2)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,4S,6S)-4,5-dibenzoyloxy-6-[[5-(hydroxymethyl)furan-2-yl]methoxy]-2-methyloxan-3-yl] benzoate?
The InChIKey is VYHFOMKZNDRUHU-KTLJYVDVSA-N. The full InChI is InChI=1S/C33H30O10/c1-21-27(41-30(35)22-11-5-2-6-12-22)28(42-31(36)23-13-7-3-8-14-23)29(43-32(37)24-15-9-4-10-16-24)33(39-21)38-20-26-18-17-25(19-34)40-26/h2-18,21,27-29,33-34H,19-20H2,1H3/t21?,27-,28+,29?,33+/m1/s1.
What are the key properties of [(3R,4S,6S)-4,5-dibenzoyloxy-6-[[5-(hydroxymethyl)furan-2-yl]methoxy]-2-methyloxan-3-yl] benzoate?
[(3R,4S,6S)-4,5-dibenzoyloxy-6-[[5-(hydroxymethyl)furan-2-yl]methoxy]-2-methyloxan-3-yl] benzoate has a molecular weight of 586.59 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-4,5-dibenzoyloxy-6-[[5-(hydroxymethyl)furan-2-yl]methoxy]-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 91523472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).