[(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate

C22H26O8 — CID 102004562

IUPAC[(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
SMILESCOc1cc(C[C@@]2(O)CO[C@H](c3ccc(O)c(OC)c3)[C@H]2COC(C)=O)ccc1O
InChIInChI=1S/C22H26O8/c1-13(23)29-11-16-21(15-5-7-18(25)20(9-15)28-3)30-12-22(16,26)10-14-4-6-17(24)19(8-14)27-2/h4-9,16,21,24-26H,10-12H2,1-3H3/t16-,21-,22-/m1/s1
InChIKeyYCWJRVPTFUUJIS-NPFVIJTESA-N
MW418.44 g/mol
LogP2.34
Rot. Bonds7

About [(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate

[(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate (PubChem CID 102004562) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is [(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
PubChem CID102004562
Molecular FormulaC22H26O8
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Name[(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
SMILESCOc1cc(C[C@@]2(O)CO[C@H](c3ccc(O)c(OC)c3)[C@H]2COC(C)=O)ccc1O
InChIInChI=1S/C22H26O8/c1-13(23)29-11-16-21(15-5-7-18(25)20(9-15)28-3)30-12-22(16,26)10-14-4-6-17(24)19(8-14)27-2/h4-9,16,21,24-26H,10-12H2,1-3H3/t16-,21-,22-/m1/s1
InChIKeyYCWJRVPTFUUJIS-NPFVIJTESA-N
XLogP2.34
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl butanoate
CID 162954810
acetic acid;(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 91895482
5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 586733
5-[4-hydroxy-3-[2-hydroxy-5-[4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-3-methoxyphenyl]-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 14033810
5-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 592106
4-[(2R,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol
CID 162852737
(2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162911381
3-[[4-hydroxy-3-[2-hydroxy-5-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-ol
CID 163037969
(2S,3R,4S,5S,6R)-2-[4-[[(3S,4R,5S)-4-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxymethyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162864214
4-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-2-methoxyphenol
CID 146950417
[(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
CID 77050709
(3R,3aR,6S,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
CID 162873785

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate (CID 102004562) is [(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate is COc1cc(C[C@@]2(O)CO[C@H](c3ccc(O)c(OC)c3)[C@H]2COC(C)=O)ccc1O.
What is the InChIKey of [(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate?
The InChIKey is YCWJRVPTFUUJIS-NPFVIJTESA-N. The full InChI is InChI=1S/C22H26O8/c1-13(23)29-11-16-21(15-5-7-18(25)20(9-15)28-3)30-12-22(16,26)10-14-4-6-17(24)19(8-14)27-2/h4-9,16,21,24-26H,10-12H2,1-3H3/t16-,21-,22-/m1/s1.
What are the key properties of [(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate?
[(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate has a molecular weight of 418.44 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate is sourced from PubChem (CID 102004562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).