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

C22H26O8 — CID 162943285

IUPAC(3,4-dimethoxyphenyl)-[(3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(hydroxymethyl)oxolan-3-yl]methanone
SMILESCOc1ccc(C(=O)[C@@]2(O)CO[C@@H](c3ccc(OC)c(OC)c3)[C@H]2CO)cc1OC
InChIInChI=1S/C22H26O8/c1-26-16-7-5-13(9-18(16)28-3)20-15(11-23)22(25,12-30-20)21(24)14-6-8-17(27-2)19(10-14)29-4/h5-10,15,20,23,25H,11-12H2,1-4H3/t15-,20+,22-/m1/s1
InChIKeyOSOWDFHBVNSCBE-UPKQVVFYSA-N
MW418.44 g/mol
LogP2.01
Rot. Bonds8

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

(3,4-dimethoxyphenyl)-[(3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(hydroxymethyl)oxolan-3-yl]methanone (PubChem CID 162943285) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[(3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(hydroxymethyl)oxolan-3-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[(3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(hydroxymethyl)oxolan-3-yl]methanone
PubChem CID162943285
Molecular FormulaC22H26O8
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Name(3,4-dimethoxyphenyl)-[(3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(hydroxymethyl)oxolan-3-yl]methanone
SMILESCOc1ccc(C(=O)[C@@]2(O)CO[C@@H](c3ccc(OC)c(OC)c3)[C@H]2CO)cc1OC
InChIInChI=1S/C22H26O8/c1-26-16-7-5-13(9-18(16)28-3)20-15(11-23)22(25,12-30-20)21(24)14-6-8-17(27-2)19(10-14)29-4/h5-10,15,20,23,25H,11-12H2,1-4H3/t15-,20+,22-/m1/s1
InChIKeyOSOWDFHBVNSCBE-UPKQVVFYSA-N
XLogP2.01
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
acetic acid;(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 91895482
[(3R,4R,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 10025797
5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 586733
[5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 72743737
(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
[4-[5-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenyl] 4-hydroxybenzoate
CID 138990084
(3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one
CID 163092093
[(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
CID 102004562
methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 15262478
(4S)-4-(3,4-dimethoxybenzoyl)oxolane-2,3-dione
CID 98107543

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[(3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(hydroxymethyl)oxolan-3-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[(3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(hydroxymethyl)oxolan-3-yl]methanone (CID 162943285) is (3,4-dimethoxyphenyl)-[(3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(hydroxymethyl)oxolan-3-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[(3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(hydroxymethyl)oxolan-3-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[(3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(hydroxymethyl)oxolan-3-yl]methanone is COc1ccc(C(=O)[C@@]2(O)CO[C@@H](c3ccc(OC)c(OC)c3)[C@H]2CO)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[(3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(hydroxymethyl)oxolan-3-yl]methanone?
The InChIKey is OSOWDFHBVNSCBE-UPKQVVFYSA-N. The full InChI is InChI=1S/C22H26O8/c1-26-16-7-5-13(9-18(16)28-3)20-15(11-23)22(25,12-30-20)21(24)14-6-8-17(27-2)19(10-14)29-4/h5-10,15,20,23,25H,11-12H2,1-4H3/t15-,20+,22-/m1/s1.
What are the key properties of (3,4-dimethoxyphenyl)-[(3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(hydroxymethyl)oxolan-3-yl]methanone?
(3,4-dimethoxyphenyl)-[(3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(hydroxymethyl)oxolan-3-yl]methanone has a molecular weight of 418.44 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[(3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(hydroxymethyl)oxolan-3-yl]methanone is sourced from PubChem (CID 162943285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).