(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

C28H36O11 — CID 135083034

IUPAC(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
SMILESCOc1ccc(CC2COC(=O)[C@@H]2Cc2cc(OC)c(OC)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1OC
InChIInChI=1S/C28H36O11/c1-34-19-6-5-14(10-20(19)35-2)7-16-13-38-28(33)17(16)8-15-9-18(26(37-4)21(11-15)36-3)27-25(32)24(31)23(30)22(12-29)39-27/h5-6,9-11,16-17,22-25,27,29-32H,7-8,12-13H2,1-4H3/t16?,17-,22-,23-,24+,25-,27+/m1/s1
InChIKeyKQKLLBVOWSTIFZ-LPIDHOMPSA-N
MW548.59 g/mol
LogP0.81
Rot. Bonds10

About (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

(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 (PubChem CID 135083034) has the molecular formula C28H36O11 and a molecular weight of 548.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135083034
Molecular FormulaC28H36O11
Molecular Weight548.59 g/mol
Exact Mass548.23
IUPAC Name(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
SMILESCOc1ccc(CC2COC(=O)[C@@H]2Cc2cc(OC)c(OC)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1OC
InChIInChI=1S/C28H36O11/c1-34-19-6-5-14(10-20(19)35-2)7-16-13-38-28(33)17(16)8-15-9-18(26(37-4)21(11-15)36-3)27-25(32)24(31)23(30)22(12-29)39-27/h5-6,9-11,16-17,22-25,27,29-32H,7-8,12-13H2,1-4H3/t16?,17-,22-,23-,24+,25-,27+/m1/s1
InChIKeyKQKLLBVOWSTIFZ-LPIDHOMPSA-N
XLogP0.81
TPSA153.37 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (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 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
(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
(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
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one
CID 140918252
[6-[4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162913050
4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 78201091
4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]oxolan-2-one
CID 66549178
(3R,4R)-3,4-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one
CID 11633104
4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 163046461
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CC2COC(=O)[C@@H]2Cc2cc(OC)c(OC)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1OC.
What is the InChIKey of (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?
The InChIKey is KQKLLBVOWSTIFZ-LPIDHOMPSA-N. The full InChI is InChI=1S/C28H36O11/c1-34-19-6-5-14(10-20(19)35-2)7-16-13-38-28(33)17(16)8-15-9-18(26(37-4)21(11-15)36-3)27-25(32)24(31)23(30)22(12-29)39-27/h5-6,9-11,16-17,22-25,27,29-32H,7-8,12-13H2,1-4H3/t16?,17-,22-,23-,24+,25-,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 548.59 g/mol, XLogP of 0.81, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135083034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).