2-[[5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H30O9 — CID 78071677

IUPAC2-[[5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOCC1=CCc2cc(OC)ccc2-c2cc(OC3OC(CO)C(O)C(O)C3O)c(OC)cc21
InChIInChI=1S/C25H30O9/c1-30-12-14-5-4-13-8-15(31-2)6-7-16(13)18-10-20(19(32-3)9-17(14)18)33-25-24(29)23(28)22(27)21(11-26)34-25/h5-10,21-29H,4,11-12H2,1-3H3
InChIKeyOZQFFZHCPIKJER-UHFFFAOYSA-N
MW474.51 g/mol
LogP1.14
Rot. Bonds7

About 2-[[5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 78071677) has the molecular formula C25H30O9 and a molecular weight of 474.51 g/mol. Its IUPAC name is 2-[[5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID78071677
Molecular FormulaC25H30O9
Molecular Weight474.51 g/mol
Exact Mass474.19
IUPAC Name2-[[5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOCC1=CCc2cc(OC)ccc2-c2cc(OC3OC(CO)C(O)C(O)C3O)c(OC)cc21
InChIInChI=1S/C25H30O9/c1-30-12-14-5-4-13-8-15(31-2)6-7-16(13)18-10-20(19(32-3)9-17(14)18)33-25-24(29)23(28)22(27)21(11-26)34-25/h5-10,21-29H,4,11-12H2,1-3H3
InChIKeyOZQFFZHCPIKJER-UHFFFAOYSA-N
XLogP1.14
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[8-(hydroxymethyl)-5-methoxy-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl]oxy]oxane-3,4,5-triol
CID 71461984
(3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11695369
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(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
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2R,3R,4S,5S,6R)-2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162858482
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90477358

Frequently Asked Questions

What is the IUPAC name of 2-[[5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[[5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 78071677) is 2-[[5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[[5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COCC1=CCc2cc(OC)ccc2-c2cc(OC3OC(CO)C(O)C(O)C3O)c(OC)cc21.
What is the InChIKey of 2-[[5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OZQFFZHCPIKJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O9/c1-30-12-14-5-4-13-8-15(31-2)6-7-16(13)18-10-20(19(32-3)9-17(14)18)33-25-24(29)23(28)22(27)21(11-26)34-25/h5-10,21-29H,4,11-12H2,1-3H3.
What are the key properties of 2-[[5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[[5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 474.51 g/mol, XLogP of 1.14, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 78071677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).