4-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-3-[[3-methoxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]methyl]oxolan-2-one

C27H34O11 — CID 78407214

IUPAC4-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-3-[[3-methoxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]methyl]oxolan-2-one
SMILESCOc1ccc(CC2(OC)COC(=O)C2Cc2ccc(OC3OCC(O)C(O)C3O)c(OC)c2)cc1OC
InChIInChI=1S/C27H34O11/c1-32-19-7-6-16(11-21(19)33-2)12-27(35-4)14-37-25(31)17(27)9-15-5-8-20(22(10-15)34-3)38-26-24(30)23(29)18(28)13-36-26/h5-8,10-11,17-18,23-24,26,28-30H,9,12-14H2,1-4H3
InChIKeyQDFOCQGRYKXLDW-UHFFFAOYSA-N
MW534.56 g/mol
LogP0.87
Rot. Bonds10

About 4-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-3-[[3-methoxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]methyl]oxolan-2-one

4-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-3-[[3-methoxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]methyl]oxolan-2-one (PubChem CID 78407214) has the molecular formula C27H34O11 and a molecular weight of 534.56 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-3-[[3-methoxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]methyl]oxolan-2-one.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-3-[[3-methoxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]methyl]oxolan-2-one
PubChem CID78407214
Molecular FormulaC27H34O11
Molecular Weight534.56 g/mol
Exact Mass534.21
IUPAC Name4-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-3-[[3-methoxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]methyl]oxolan-2-one
SMILESCOc1ccc(CC2(OC)COC(=O)C2Cc2ccc(OC3OCC(O)C(O)C3O)c(OC)c2)cc1OC
InChIInChI=1S/C27H34O11/c1-32-19-7-6-16(11-21(19)33-2)12-27(35-4)14-37-25(31)17(27)9-15-5-8-20(22(10-15)34-3)38-26-24(30)23(29)18(28)13-36-26/h5-8,10-11,17-18,23-24,26,28-30H,9,12-14H2,1-4H3
InChIKeyQDFOCQGRYKXLDW-UHFFFAOYSA-N
XLogP0.87
TPSA142.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S,3R,4R,5S)-2-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 758005
(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
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 162866315
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one
CID 140918252
3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 75115391
[6-[4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162913050
6,7,14-trimethoxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 10838304
(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
2-(3,4-dimethoxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 102522457
(2S,3R,4R,5S,6R)-2-(2-methoxy-4-prop-2-enylphenoxy)-6-[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 22524230
2-[(3,4-dimethoxyphenyl)methyl]-1,3-dioxolane
CID 24727770

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-3-[[3-methoxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]methyl]oxolan-2-one?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-3-[[3-methoxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]methyl]oxolan-2-one (CID 78407214) is 4-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-3-[[3-methoxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]methyl]oxolan-2-one.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-3-[[3-methoxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]methyl]oxolan-2-one?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-3-[[3-methoxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]methyl]oxolan-2-one is COc1ccc(CC2(OC)COC(=O)C2Cc2ccc(OC3OCC(O)C(O)C3O)c(OC)c2)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-3-[[3-methoxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]methyl]oxolan-2-one?
The InChIKey is QDFOCQGRYKXLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O11/c1-32-19-7-6-16(11-21(19)33-2)12-27(35-4)14-37-25(31)17(27)9-15-5-8-20(22(10-15)34-3)38-26-24(30)23(29)18(28)13-36-26/h5-8,10-11,17-18,23-24,26,28-30H,9,12-14H2,1-4H3.
What are the key properties of 4-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-3-[[3-methoxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]methyl]oxolan-2-one?
4-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-3-[[3-methoxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]methyl]oxolan-2-one has a molecular weight of 534.56 g/mol, XLogP of 0.87, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-3-[[3-methoxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]methyl]oxolan-2-one is sourced from PubChem (CID 78407214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).