methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate

C22H22O9 — CID 10455350

IUPACmethyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC)[C@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H22O9/c1-27-21(26)18-17(30-20(25)14-11-7-4-8-12-14)16(15(23)22(28-2)31-18)29-19(24)13-9-5-3-6-10-13/h3-12,15-18,22-23H,1-2H3/t15-,16-,17+,18+,22-/m1/s1
InChIKeyFHYQUWGAHNRBKT-XMJOBFJKSA-N
MW430.41 g/mol
LogP1.34
Rot. Bonds6

About methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate

methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate (PubChem CID 10455350) has the molecular formula C22H22O9 and a molecular weight of 430.41 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate
PubChem CID10455350
Molecular FormulaC22H22O9
Molecular Weight430.41 g/mol
Exact Mass430.13
IUPAC Namemethyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC)[C@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H22O9/c1-27-21(26)18-17(30-20(25)14-11-7-4-8-12-14)16(15(23)22(28-2)31-18)29-19(24)13-9-5-3-6-10-13/h3-12,15-18,22-23H,1-2H3/t15-,16-,17+,18+,22-/m1/s1
InChIKeyFHYQUWGAHNRBKT-XMJOBFJKSA-N
XLogP1.34
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
(5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl) benzoate
CID 58784411
[(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate
CID 90733284
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
[(2R,3R,4R,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995736
[(2S,3S,4S,5S)-2-(bromomethyl)-5-hydroxy-4,6-dimethoxyoxan-3-yl] benzoate
CID 91300658
[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate
CID 14704229
methyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate
CID 53254560
[(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,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
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate
CID 102010345

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate (CID 10455350) is methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](OC)[C@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate?
The InChIKey is FHYQUWGAHNRBKT-XMJOBFJKSA-N. The full InChI is InChI=1S/C22H22O9/c1-27-21(26)18-17(30-20(25)14-11-7-4-8-12-14)16(15(23)22(28-2)31-18)29-19(24)13-9-5-3-6-10-13/h3-12,15-18,22-23H,1-2H3/t15-,16-,17+,18+,22-/m1/s1.
What are the key properties of methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate?
methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate has a molecular weight of 430.41 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate is sourced from PubChem (CID 10455350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).