(4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone

C22H26O9 — CID 102199106

IUPAC(4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone
SMILESCOc1cc(C(=O)[C@@H]2CO[C@@H](c3cc(OC)c(O)c(OC)c3)[C@@H]2CO)cc(OC)c1O
InChIInChI=1S/C22H26O9/c1-27-15-5-11(6-16(28-2)20(15)25)19(24)14-10-31-22(13(14)9-23)12-7-17(29-3)21(26)18(8-12)30-4/h5-8,13-14,22-23,25-26H,9-10H2,1-4H3/t13-,14-,22+/m1/s1
InChIKeyANCVHDRNDJRUOT-SOHPYSCWSA-N
MW434.44 g/mol
LogP2.31
Rot. Bonds8

About (4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone

(4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone (PubChem CID 102199106) has the molecular formula C22H26O9 and a molecular weight of 434.44 g/mol. Its IUPAC name is (4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone.

Molecular Properties

Compound Name(4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone
PubChem CID102199106
Molecular FormulaC22H26O9
Molecular Weight434.44 g/mol
Exact Mass434.16
IUPAC Name(4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone
SMILESCOc1cc(C(=O)[C@@H]2CO[C@@H](c3cc(OC)c(O)c(OC)c3)[C@@H]2CO)cc(OC)c1O
InChIInChI=1S/C22H26O9/c1-27-15-5-11(6-16(28-2)20(15)25)19(24)14-10-31-22(13(14)9-23)12-7-17(29-3)21(26)18(8-12)30-4/h5-8,13-14,22-23,25-26H,9-10H2,1-4H3/t13-,14-,22+/m1/s1
InChIKeyANCVHDRNDJRUOT-SOHPYSCWSA-N
XLogP2.31
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[5-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone
CID 22524348
[(3R,4R,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 10025797
[5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 72743737
4-[(3S,6S)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
CID 59871518
4-[(3aS,6aS)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
CID 10669690
4-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
CID 44555396
2-[5-[(3R,3aR,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 156599164
4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methoxyphenol
CID 14655034
2-[4-[(3S,3aR,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45027870
2-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 53275991
5-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxybenzene-1,2-diol
CID 163028163
4-[4-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol
CID 70849141

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone?
The IUPAC name of (4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone (CID 102199106) is (4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone.
What is the SMILES notation for (4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone?
The canonical SMILES for (4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone is COc1cc(C(=O)[C@@H]2CO[C@@H](c3cc(OC)c(O)c(OC)c3)[C@@H]2CO)cc(OC)c1O.
What is the InChIKey of (4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone?
The InChIKey is ANCVHDRNDJRUOT-SOHPYSCWSA-N. The full InChI is InChI=1S/C22H26O9/c1-27-15-5-11(6-16(28-2)20(15)25)19(24)14-10-31-22(13(14)9-23)12-7-17(29-3)21(26)18(8-12)30-4/h5-8,13-14,22-23,25-26H,9-10H2,1-4H3/t13-,14-,22+/m1/s1.
What are the key properties of (4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone?
(4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone has a molecular weight of 434.44 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone is sourced from PubChem (CID 102199106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).