[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate

C23H28O8 — CID 91181002

IUPAC[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1OC(Oc2ccccc2Cc2ccc(OC)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H28O8/c1-3-19(24)29-13-18-20(25)21(26)22(27)23(31-18)30-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18,20-23,25-27H,3,12-13H2,1-2H3/t18-,20-,21+,22-,23?/m1/s1
InChIKeyIFRDRANCUWLUOO-HZKCKKNMSA-N
MW432.47 g/mol
LogP1.43
Rot. Bonds8

About [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate

[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate (PubChem CID 91181002) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate
PubChem CID91181002
Molecular FormulaC23H28O8
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1OC(Oc2ccccc2Cc2ccc(OC)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H28O8/c1-3-19(24)29-13-18-20(25)21(26)22(27)23(31-18)30-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18,20-23,25-27H,3,12-13H2,1-2H3/t18-,20-,21+,22-,23?/m1/s1
InChIKeyIFRDRANCUWLUOO-HZKCKKNMSA-N
XLogP1.43
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate with MolForge

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Related Compounds

ethyl [3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl carbonate
CID 22506569
2-[2-[(4-methoxyphenyl)methyl]phenoxy]-6-methyloxane-3,4,5-triol
CID 70981169
(2R,3S,4S,5R,6S)-2-(methoxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]oxane-3,4,5-triol
CID 58191924
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
CID 68874234
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
CID 91493814
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 11209634
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]oxane-3,4,5-triol
CID 67460493
ethyl 3-[4-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]prop-2-enoate
CID 91195732
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]oxane-3,4,5-triol
CID 10181087
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol
CID 67458021

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate (CID 91181002) is [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate is CCC(=O)OC[C@H]1OC(Oc2ccccc2Cc2ccc(OC)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate?
The InChIKey is IFRDRANCUWLUOO-HZKCKKNMSA-N. The full InChI is InChI=1S/C23H28O8/c1-3-19(24)29-13-18-20(25)21(26)22(27)23(31-18)30-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18,20-23,25-27H,3,12-13H2,1-2H3/t18-,20-,21+,22-,23?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate?
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate has a molecular weight of 432.47 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate is sourced from PubChem (CID 91181002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).