[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate

C17H22O7 — CID 91335694

IUPAC[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C17H22O7/c1-10-14(20)15(21-9-13-7-5-4-6-8-13)16(23-11(2)18)17(22-10)24-12(3)19/h4-8,10,14-17,20H,9H2,1-3H3/t10-,14-,15+,16+,17-/m0/s1
InChIKeyGTFGSPXNVXHFNM-NZLHIXKWSA-N
MW338.36 g/mol
LogP1.17
Rot. Bonds5

About [(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate

[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate (PubChem CID 91335694) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
PubChem CID91335694
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Name[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C17H22O7/c1-10-14(20)15(21-9-13-7-5-4-6-8-13)16(23-11(2)18)17(22-10)24-12(3)19/h4-8,10,14-17,20H,9H2,1-3H3/t10-,14-,15+,16+,17-/m0/s1
InChIKeyGTFGSPXNVXHFNM-NZLHIXKWSA-N
XLogP1.17
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
[(2S,4S,5R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate
CID 146027580
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(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
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 91280721
[(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate
CID 21307890
[(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
[(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 2-chloroacetate
CID 102084860
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate (CID 91335694) is [(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate is CC(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is GTFGSPXNVXHFNM-NZLHIXKWSA-N. The full InChI is InChI=1S/C17H22O7/c1-10-14(20)15(21-9-13-7-5-4-6-8-13)16(23-11(2)18)17(22-10)24-12(3)19/h4-8,10,14-17,20H,9H2,1-3H3/t10-,14-,15+,16+,17-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate?
[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 338.36 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 91335694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).