(3S,4R)-4-[[3-methoxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-[[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one

C32H42O16 — CID 162985344

IUPAC(3S,4R)-4-[[3-methoxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-[[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
SMILESCOc1cc(C[C@H]2COC(=O)[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c2)ccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C32H42O16/c1-42-20-9-14(3-5-18(20)45-31-28(39)26(37)24(35)22(11-33)47-31)7-16-13-44-30(41)17(16)8-15-4-6-19(21(10-15)43-2)46-32-29(40)27(38)25(36)23(12-34)48-32/h3-6,9-10,16-17,22-29,31-40H,7-8,11-13H2,1-2H3/t16-,17-,22-,23+,24-,25+,26-,27+,28-,29+,31-,32+/m0/s1
InChIKeyUONVANCRWOWWAY-JKJGHDQXSA-N
MW682.67 g/mol
LogP-2.36
Rot. Bonds12

About (3S,4R)-4-[[3-methoxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-[[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one

(3S,4R)-4-[[3-methoxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-[[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one (PubChem CID 162985344) has the molecular formula C32H42O16 and a molecular weight of 682.67 g/mol. Its IUPAC name is (3S,4R)-4-[[3-methoxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-[[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-[[3-methoxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-[[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
PubChem CID162985344
Molecular FormulaC32H42O16
Molecular Weight682.67 g/mol
Exact Mass682.25
IUPAC Name(3S,4R)-4-[[3-methoxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-[[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
SMILESCOc1cc(C[C@H]2COC(=O)[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c2)ccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C32H42O16/c1-42-20-9-14(3-5-18(20)45-31-28(39)26(37)24(35)22(11-33)47-31)7-16-13-44-30(41)17(16)8-15-4-6-19(21(10-15)43-2)46-32-29(40)27(38)25(36)23(12-34)48-32/h3-6,9-10,16-17,22-29,31-40H,7-8,11-13H2,1-2H3/t16-,17-,22-,23+,24-,25+,26-,27+,28-,29+,31-,32+/m0/s1
InChIKeyUONVANCRWOWWAY-JKJGHDQXSA-N
XLogP-2.36
TPSA243.52 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.67
LogP ≤ 5-2.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze (3S,4R)-4-[[3-methoxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-[[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one with MolForge

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Related Compounds

(3S,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 124915494
(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
[6-[4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162913050
(3R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3,4-dimethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one
CID 135083034
(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
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one
CID 140918252
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[[(5S)-4-(hydroxymethyl)-5-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]oxolan-3-yl]methyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 11802711
(3S,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10993417
2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[3-methoxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-[[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one?
The IUPAC name of (3S,4R)-4-[[3-methoxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-[[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one (CID 162985344) is (3S,4R)-4-[[3-methoxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-[[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one.
What is the SMILES notation for (3S,4R)-4-[[3-methoxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-[[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one?
The canonical SMILES for (3S,4R)-4-[[3-methoxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-[[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one is COc1cc(C[C@H]2COC(=O)[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c2)ccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R)-4-[[3-methoxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-[[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one?
The InChIKey is UONVANCRWOWWAY-JKJGHDQXSA-N. The full InChI is InChI=1S/C32H42O16/c1-42-20-9-14(3-5-18(20)45-31-28(39)26(37)24(35)22(11-33)47-31)7-16-13-44-30(41)17(16)8-15-4-6-19(21(10-15)43-2)46-32-29(40)27(38)25(36)23(12-34)48-32/h3-6,9-10,16-17,22-29,31-40H,7-8,11-13H2,1-2H3/t16-,17-,22-,23+,24-,25+,26-,27+,28-,29+,31-,32+/m0/s1.
What are the key properties of (3S,4R)-4-[[3-methoxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-[[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one?
(3S,4R)-4-[[3-methoxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-[[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one has a molecular weight of 682.67 g/mol, XLogP of -2.36, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[3-methoxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-[[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one is sourced from PubChem (CID 162985344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).