methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate

C16H20O8 — CID 140665819

IUPACmethyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](O)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C16H20O8/c1-9(17)23-13-12(22-8-10-6-4-3-5-7-10)11(18)15(19)24-14(13)16(20)21-2/h3-7,11-15,18-19H,8H2,1-2H3/t11-,12-,13+,14-,15+/m1/s1
InChIKeyBCKPXMKNCUEQKQ-QMIVOQANSA-N
MW340.33 g/mol
LogP-0.25
Rot. Bonds5

About methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate

methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 140665819) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
PubChem CID140665819
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Namemethyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](O)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C16H20O8/c1-9(17)23-13-12(22-8-10-6-4-3-5-7-10)11(18)15(19)24-14(13)16(20)21-2/h3-7,11-15,18-19H,8H2,1-2H3/t11-,12-,13+,14-,15+/m1/s1
InChIKeyBCKPXMKNCUEQKQ-QMIVOQANSA-N
XLogP-0.25
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate with MolForge

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Related Compounds

[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
methyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 134878449
(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 10042847
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 10322670
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 91335694
[(2S,4S,5R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate
CID 146027580
(2R,3S,4S,5R)-3,6-dihydroxy-5-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 68806241

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate (CID 140665819) is methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate is COC(=O)[C@@H]1O[C@H](O)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate?
The InChIKey is BCKPXMKNCUEQKQ-QMIVOQANSA-N. The full InChI is InChI=1S/C16H20O8/c1-9(17)23-13-12(22-8-10-6-4-3-5-7-10)11(18)15(19)24-14(13)16(20)21-2/h3-7,11-15,18-19H,8H2,1-2H3/t11-,12-,13+,14-,15+/m1/s1.
What are the key properties of methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate?
methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 340.33 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 140665819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).