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

C20H22O8 — CID 163025689

IUPAC(3S,4R)-3,4-bis[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
SMILESCOc1cc([C@@H](O)[C@H]2COC(=O)[C@@H]2[C@H](O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C20H22O8/c1-26-15-7-10(3-5-13(15)21)18(23)12-9-28-20(25)17(12)19(24)11-4-6-14(22)16(8-11)27-2/h3-8,12,17-19,21-24H,9H2,1-2H3/t12-,17-,18+,19+/m0/s1
InChIKeyKEFXTBAPNKOJAA-MDVLYUJXSA-N
MW390.39 g/mol
LogP1.67
Rot. Bonds6

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

(3S,4R)-3,4-bis[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one (PubChem CID 163025689) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is (3S,4R)-3,4-bis[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-3,4-bis[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
PubChem CID163025689
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name(3S,4R)-3,4-bis[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
SMILESCOc1cc([C@@H](O)[C@H]2COC(=O)[C@@H]2[C@H](O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C20H22O8/c1-26-15-7-10(3-5-13(15)21)18(23)12-9-28-20(25)17(12)19(24)11-4-6-14(22)16(8-11)27-2/h3-8,12,17-19,21-24H,9H2,1-2H3/t12-,17-,18+,19+/m0/s1
InChIKeyKEFXTBAPNKOJAA-MDVLYUJXSA-N
XLogP1.67
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 101250001
(3S,4R)-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one
CID 45268130
(3R,4R)-4-[(S)-hydroxy-(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one
CID 11581568
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
(3R,4S)-3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(R)-(3,4-dimethoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one
CID 11341964
(3S,4S)-4-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-one
CID 101470066
(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,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
[1,3-benzodioxol-5-yl-[4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxooxolan-3-yl]methyl] acetate
CID 101272124
4-[(2R,5S,6S)-6-[(2S,5S,6R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-1,4-dioxepan-6-yl]-2-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol
CID 162921704
(2R,3S,4S,5R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-3,4,5-triol
CID 11993025

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-bis[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?
The IUPAC name of (3S,4R)-3,4-bis[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one (CID 163025689) is (3S,4R)-3,4-bis[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for (3S,4R)-3,4-bis[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for (3S,4R)-3,4-bis[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one is COc1cc([C@@H](O)[C@H]2COC(=O)[C@@H]2[C@H](O)c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of (3S,4R)-3,4-bis[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?
The InChIKey is KEFXTBAPNKOJAA-MDVLYUJXSA-N. The full InChI is InChI=1S/C20H22O8/c1-26-15-7-10(3-5-13(15)21)18(23)12-9-28-20(25)17(12)19(24)11-4-6-14(22)16(8-11)27-2/h3-8,12,17-19,21-24H,9H2,1-2H3/t12-,17-,18+,19+/m0/s1.
What are the key properties of (3S,4R)-3,4-bis[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?
(3S,4R)-3,4-bis[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one has a molecular weight of 390.39 g/mol, XLogP of 1.67, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-bis[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 163025689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).