[(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate

C17H24O7 — CID 21307890

IUPAC[(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate
SMILESCOc1ccc(CO[C@@H]2[C@H](O)[C@H](C)OC(OC)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C17H24O7/c1-10-14(19)15(16(24-11(2)18)17(21-4)23-10)22-9-12-5-7-13(20-3)8-6-12/h5-8,10,14-17,19H,9H2,1-4H3/t10-,14+,15+,16-,17?/m0/s1
InChIKeyUTWWNZBFILAAIF-MVSBMPGZSA-N
MW340.37 g/mol
LogP1.26
Rot. Bonds6

About [(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate

[(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate (PubChem CID 21307890) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is [(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate
PubChem CID21307890
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Name[(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate
SMILESCOc1ccc(CO[C@@H]2[C@H](O)[C@H](C)OC(OC)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C17H24O7/c1-10-14(19)15(16(24-11(2)18)17(21-4)23-10)22-9-12-5-7-13(20-3)8-6-12/h5-8,10,14-17,19H,9H2,1-4H3/t10-,14+,15+,16-,17?/m0/s1
InChIKeyUTWWNZBFILAAIF-MVSBMPGZSA-N
XLogP1.26
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 91335694
[(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 2-chloroacetate
CID 102084860
[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11317650
(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 10042847
[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate
CID 15409218
(2R,3R,4S,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-methyl-2,4-bis(phenylmethoxy)oxan-3-ol
CID 102237778
[(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate
CID 21307891
[(1R,2R,3S,4R,5S)-2-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-oxo-3,4-bis(phenylmethoxy)cyclohexyl] acetate
CID 10864262
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
(2S,3R,4S,5S,6S)-2-(4-methoxyphenyl)peroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102044692
(2R,3R,4R)-5-methoxy-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxolan-3-ol
CID 135343842

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate?
The IUPAC name of [(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate (CID 21307890) is [(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate is COc1ccc(CO[C@@H]2[C@H](O)[C@H](C)OC(OC)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate?
The InChIKey is UTWWNZBFILAAIF-MVSBMPGZSA-N. The full InChI is InChI=1S/C17H24O7/c1-10-14(19)15(16(24-11(2)18)17(21-4)23-10)22-9-12-5-7-13(20-3)8-6-12/h5-8,10,14-17,19H,9H2,1-4H3/t10-,14+,15+,16-,17?/m0/s1.
What are the key properties of [(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate?
[(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate has a molecular weight of 340.37 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 21307890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).