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

C20H22O7 — CID 11581568

IUPAC(3R,4R)-4-[(S)-hydroxy-(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one
SMILESCOc1ccc(C[C@H]2C(=O)OC[C@@H]2[C@H](O)c2ccc(OC)c(O)c2)cc1O
InChIInChI=1S/C20H22O7/c1-25-17-5-3-11(8-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-18(26-2)16(22)9-12/h3-6,8-9,13-14,19,21-23H,7,10H2,1-2H3/t13-,14+,19-/m1/s1
InChIKeyYNOCUODOFOEIFZ-BIENJYKASA-N
MW374.39 g/mol
LogP2.18
Rot. Bonds6

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

(3R,4R)-4-[(S)-hydroxy-(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one (PubChem CID 11581568) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is (3R,4R)-4-[(S)-hydroxy-(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-[(S)-hydroxy-(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one
PubChem CID11581568
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name(3R,4R)-4-[(S)-hydroxy-(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one
SMILESCOc1ccc(C[C@H]2C(=O)OC[C@@H]2[C@H](O)c2ccc(OC)c(O)c2)cc1O
InChIInChI=1S/C20H22O7/c1-25-17-5-3-11(8-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-18(26-2)16(22)9-12/h3-6,8-9,13-14,19,21-23H,7,10H2,1-2H3/t13-,14+,19-/m1/s1
InChIKeyYNOCUODOFOEIFZ-BIENJYKASA-N
XLogP2.18
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[hydroxy-(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one
CID 73018881
(3S,4S)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[hydroxy-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 132583378
(3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 11210543
(3S,4S)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;(3S,4S)-4-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;4-[[(3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol
CID 159825283
(3R,4R)-4-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-3-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
CID 15168376
(3R,4R)-4-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
CID 11131264
(3S,4S)-4-[(R)-hydroxy-(3-hydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
CID 101139436
(3R,4S)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(R)-(4-hydroxy-3-methoxyphenyl)-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-one
CID 102190930
(3S,4R)-3,4-bis[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 163025689
(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 101250001
3-[(3,4-dihydroxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 73409570
[4-[[(3R,4R)-4-[(S)-acetyloxy-(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate
CID 23259399

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(S)-hydroxy-(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one?
The IUPAC name of (3R,4R)-4-[(S)-hydroxy-(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one (CID 11581568) is (3R,4R)-4-[(S)-hydroxy-(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for (3R,4R)-4-[(S)-hydroxy-(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for (3R,4R)-4-[(S)-hydroxy-(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one is COc1ccc(C[C@H]2C(=O)OC[C@@H]2[C@H](O)c2ccc(OC)c(O)c2)cc1O.
What is the InChIKey of (3R,4R)-4-[(S)-hydroxy-(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one?
The InChIKey is YNOCUODOFOEIFZ-BIENJYKASA-N. The full InChI is InChI=1S/C20H22O7/c1-25-17-5-3-11(8-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-18(26-2)16(22)9-12/h3-6,8-9,13-14,19,21-23H,7,10H2,1-2H3/t13-,14+,19-/m1/s1.
What are the key properties of (3R,4R)-4-[(S)-hydroxy-(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one?
(3R,4R)-4-[(S)-hydroxy-(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one has a molecular weight of 374.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(S)-hydroxy-(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 11581568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).