(3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

C20H22O6 — CID 11210543

IUPAC(3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
SMILESCOc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O)c(OC)c2)cc1O
InChIInChI=1S/C20H22O6/c1-24-18-6-4-13(9-17(18)22)8-15-14(11-26-20(15)23)7-12-3-5-16(21)19(10-12)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m1/s1
InChIKeyARHRTBJYFHSMDL-CABCVRRESA-N
MW358.39 g/mol
LogP2.69
Rot. Bonds6

About (3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

(3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one (PubChem CID 11210543) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
PubChem CID11210543
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
SMILESCOc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O)c(OC)c2)cc1O
InChIInChI=1S/C20H22O6/c1-24-18-6-4-13(9-17(18)22)8-15-14(11-26-20(15)23)7-12-3-5-16(21)19(10-12)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m1/s1
InChIKeyARHRTBJYFHSMDL-CABCVRRESA-N
XLogP2.69
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3,4-dihydroxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 73409570
4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 78201091
4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 163046461
(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]oxolan-2-one
CID 10853716
(3R,4R)-3-[[3-[5-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 155531872
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;propanoate
CID 131742255
(3R,4R)-4-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
CID 11131264
4-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 90277082
3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
CID 72957977
(3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 71574966
(3S,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10993417
(3R,4R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 23757184

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?
The IUPAC name of (3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one (CID 11210543) is (3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for (3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for (3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one is COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O)c(OC)c2)cc1O.
What is the InChIKey of (3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?
The InChIKey is ARHRTBJYFHSMDL-CABCVRRESA-N. The full InChI is InChI=1S/C20H22O6/c1-24-18-6-4-13(9-17(18)22)8-15-14(11-26-20(15)23)7-12-3-5-16(21)19(10-12)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?
(3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one has a molecular weight of 358.39 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 11210543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).