9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

C24H26O5 — CID 126081482

IUPAC9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESC=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OC)c1OC
InChIInChI=1S/C24H26O5/c1-4-7-14-12-15(13-20(27-2)24(14)28-3)21-22-16(25)8-5-10-18(22)29-19-11-6-9-17(26)23(19)21/h4,12-13,21H,1,5-11H2,2-3H3
InChIKeyURGAJEOMNZERSG-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.56
Rot. Bonds5

About 9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 126081482) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is 9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID126081482
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Name9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESC=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OC)c1OC
InChIInChI=1S/C24H26O5/c1-4-7-14-12-15(13-20(27-2)24(14)28-3)21-22-16(25)8-5-10-18(22)29-19-11-6-9-17(26)23(19)21/h4,12-13,21H,1,5-11H2,2-3H3
InChIKeyURGAJEOMNZERSG-UHFFFAOYSA-N
XLogP4.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126074596
9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126080314
9-(3,4-dimethoxy-5-prop-2-enylphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126090924
[4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate
CID 126082354
9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126081912
(4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 996247
[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126080408
methyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126133622
9-(3,4-dimethoxy-5-prop-2-enylphenyl)-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126081479
9-[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126082565
9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126073505
(4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1311878

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 126081482) is 9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is C=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OC)c1OC.
What is the InChIKey of 9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is URGAJEOMNZERSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5/c1-4-7-14-12-15(13-20(27-2)24(14)28-3)21-22-16(25)8-5-10-18(22)29-19-11-6-9-17(26)23(19)21/h4,12-13,21H,1,5-11H2,2-3H3.
What are the key properties of 9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 394.47 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 126081482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).