[5-acetyloxy-6-[2,6-dimethyl-4-(1-oxo-2H-isoquinolin-7-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;7-[3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one;methane

C53H62N2O14 — CID 167582694

IUPAC[5-acetyloxy-6-[2,6-dimethyl-4-(1-oxo-2H-isoquinolin-7-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;7-[3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one;methane
SMILESC.CC(=O)OCC1OC(Oc2c(C)cc(-c3ccc4cc[nH]c(=O)c4c3)cc2C)C(OC(C)=O)C(C)C1C.Cc1cc(-c2ccc3cc[nH]c(=O)c3c2)cc(C)c1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C29H33NO7.C23H25NO7.CH4/c1-15-11-23(22-8-7-21-9-10-30-28(33)24(21)13-22)12-16(2)26(15)37-29-27(35-20(6)32)18(4)17(3)25(36-29)14-34-19(5)31;1-11-7-15(14-4-3-13-5-6-24-22(29)16(13)9-14)8-12(2)21(11)31-23-20(28)19(27)18(26)17(10-25)30-23;/h7-13,17-18,25,27,29H,14H2,1-6H3,(H,30,33);3-9,17-20,23,25-28H,10H2,1-2H3,(H,24,29);1H4
InChIKeyHJSIYWYKUAKJHJ-UHFFFAOYSA-N
MW951.08 g/mol
LogP6.31
Rot. Bonds10

About [5-acetyloxy-6-[2,6-dimethyl-4-(1-oxo-2H-isoquinolin-7-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;7-[3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one;methane

[5-acetyloxy-6-[2,6-dimethyl-4-(1-oxo-2H-isoquinolin-7-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;7-[3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one;methane (PubChem CID 167582694) has the molecular formula C53H62N2O14 and a molecular weight of 951.08 g/mol. Its IUPAC name is [5-acetyloxy-6-[2,6-dimethyl-4-(1-oxo-2H-isoquinolin-7-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;7-[3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one;methane.

Molecular Properties

Compound Name[5-acetyloxy-6-[2,6-dimethyl-4-(1-oxo-2H-isoquinolin-7-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;7-[3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one;methane
PubChem CID167582694
Molecular FormulaC53H62N2O14
Molecular Weight951.08 g/mol
Exact Mass950.42
IUPAC Name[5-acetyloxy-6-[2,6-dimethyl-4-(1-oxo-2H-isoquinolin-7-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;7-[3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one;methane
SMILESC.CC(=O)OCC1OC(Oc2c(C)cc(-c3ccc4cc[nH]c(=O)c4c3)cc2C)C(OC(C)=O)C(C)C1C.Cc1cc(-c2ccc3cc[nH]c(=O)c3c2)cc(C)c1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C29H33NO7.C23H25NO7.CH4/c1-15-11-23(22-8-7-21-9-10-30-28(33)24(21)13-22)12-16(2)26(15)37-29-27(35-20(6)32)18(4)17(3)25(36-29)14-34-19(5)31;1-11-7-15(14-4-3-13-5-6-24-22(29)16(13)9-14)8-12(2)21(11)31-23-20(28)19(27)18(26)17(10-25)30-23;/h7-13,17-18,25,27,29H,14H2,1-6H3,(H,30,33);3-9,17-20,23,25-28H,10H2,1-2H3,(H,24,29);1H4
InChIKeyHJSIYWYKUAKJHJ-UHFFFAOYSA-N
XLogP6.31
TPSA236.16 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500951.08
LogP ≤ 56.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze [5-acetyloxy-6-[2,6-dimethyl-4-(1-oxo-2H-isoquinolin-7-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;7-[3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one;methane with MolForge

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Related Compounds

[(3S,4S,6R)-5-acetyloxy-6-(2-chloro-4-iodophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-6-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;(2R,4S,5S)-2-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160672652
[(3S,4S,6R)-5-acetyloxy-6-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 70933910
CID 162193563
CID 162193563
7-[3-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one
CID 130455372
[(3S,4S,6S)-5-acetyloxy-6-(2-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182074
[(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182084
[(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 163689508
2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid
CID 121355439
[(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 161366837
1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 71099149
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 121422592
[2-[2-amino-4-(hydroxymethyl)-6-methylphenoxy]-4,5,6-trimethyloxan-3-yl] acetate
CID 159548088

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-6-[2,6-dimethyl-4-(1-oxo-2H-isoquinolin-7-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;7-[3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one;methane?
The IUPAC name of [5-acetyloxy-6-[2,6-dimethyl-4-(1-oxo-2H-isoquinolin-7-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;7-[3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one;methane (CID 167582694) is [5-acetyloxy-6-[2,6-dimethyl-4-(1-oxo-2H-isoquinolin-7-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;7-[3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one;methane.
What is the SMILES notation for [5-acetyloxy-6-[2,6-dimethyl-4-(1-oxo-2H-isoquinolin-7-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;7-[3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one;methane?
The canonical SMILES for [5-acetyloxy-6-[2,6-dimethyl-4-(1-oxo-2H-isoquinolin-7-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;7-[3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one;methane is C.CC(=O)OCC1OC(Oc2c(C)cc(-c3ccc4cc[nH]c(=O)c4c3)cc2C)C(OC(C)=O)C(C)C1C.Cc1cc(-c2ccc3cc[nH]c(=O)c3c2)cc(C)c1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [5-acetyloxy-6-[2,6-dimethyl-4-(1-oxo-2H-isoquinolin-7-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;7-[3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one;methane?
The InChIKey is HJSIYWYKUAKJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO7.C23H25NO7.CH4/c1-15-11-23(22-8-7-21-9-10-30-28(33)24(21)13-22)12-16(2)26(15)37-29-27(35-20(6)32)18(4)17(3)25(36-29)14-34-19(5)31;1-11-7-15(14-4-3-13-5-6-24-22(29)16(13)9-14)8-12(2)21(11)31-23-20(28)19(27)18(26)17(10-25)30-23;/h7-13,17-18,25,27,29H,14H2,1-6H3,(H,30,33);3-9,17-20,23,25-28H,10H2,1-2H3,(H,24,29);1H4.
What are the key properties of [5-acetyloxy-6-[2,6-dimethyl-4-(1-oxo-2H-isoquinolin-7-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;7-[3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one;methane?
[5-acetyloxy-6-[2,6-dimethyl-4-(1-oxo-2H-isoquinolin-7-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;7-[3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one;methane has a molecular weight of 951.08 g/mol, XLogP of 6.31, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-6-[2,6-dimethyl-4-(1-oxo-2H-isoquinolin-7-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;7-[3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one;methane is sourced from PubChem (CID 167582694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).