3-[(E)-2-[(1R,2R)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one

C36H28O10 — CID 162902804

IUPAC3-[(E)-2-[(1R,2R)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one
SMILESCC1=C[C@@H](c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)[C@@](C)(/C=C/c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)CC1
InChIInChI=1S/C36H28O10/c1-16-9-11-36(2,12-10-17-14-24(39)26-29(42)18-5-3-7-22(37)32(18)45-34(26)28(17)41)21(13-16)20-15-25(40)27-30(43)19-6-4-8-23(38)33(19)46-35(27)31(20)44/h3-8,10,12-15,21,37-41,44H,9,11H2,1-2H3/b12-10+/t21-,36+/m0/s1
InChIKeyXYRCPMXSIHHGSO-FIHMOKRGSA-N
MW620.61 g/mol
LogP6.98
Rot. Bonds3

About 3-[(E)-2-[(1R,2R)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one

3-[(E)-2-[(1R,2R)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one (PubChem CID 162902804) has the molecular formula C36H28O10 and a molecular weight of 620.61 g/mol. Its IUPAC name is 3-[(E)-2-[(1R,2R)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one.

Molecular Properties

Compound Name3-[(E)-2-[(1R,2R)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one
PubChem CID162902804
Molecular FormulaC36H28O10
Molecular Weight620.61 g/mol
Exact Mass620.17
IUPAC Name3-[(E)-2-[(1R,2R)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one
SMILESCC1=C[C@@H](c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)[C@@](C)(/C=C/c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)CC1
InChIInChI=1S/C36H28O10/c1-16-9-11-36(2,12-10-17-14-24(39)26-29(42)18-5-3-7-22(37)32(18)45-34(26)28(17)41)21(13-16)20-15-25(40)27-30(43)19-6-4-8-23(38)33(19)46-35(27)31(20)44/h3-8,10,12-15,21,37-41,44H,9,11H2,1-2H3/b12-10+/t21-,36+/m0/s1
InChIKeyXYRCPMXSIHHGSO-FIHMOKRGSA-N
XLogP6.98
TPSA181.80 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.61
LogP ≤ 56.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-[(E)-2-[(1R,2R)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one with MolForge

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Related Compounds

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CID 139081756
1,2,5-trihydroxyxanthen-9-one
CID 10060362
6,10,11-trihydroxy-1,1-dimethyl-2H-pyrano[2,3-c]xanthene-3,7-dione
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1,5-dihydroxy-3-methoxyxanthen-9-one
CID 5281651
1,3,5-trihydroxy-2-[(E)-2-methylbut-2-enyl]xanthen-9-one
CID 102003041
4,8-dihydroxychromen-2-one
CID 54719604
(3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-6,11-dihydroxy-3-methylpyrano[2,3-c]xanthen-7-one
CID 163049542
4,7-dihydroxy-2,3-dimethyl-1-benzofuran-6-carbaldehyde
CID 29731
5-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one
CID 5318636
1-hydroxy-3,4,5-trimethoxyxanthen-9-one
CID 72944463
3-[2-(1,3-dihydroxy-5-methoxy-9-oxoxanthen-2-yl)ethenyl]-8,10-dihydroxy-5-methoxy-3-methyl-2H-[1,4]dioxino[2,3-c]xanthen-7-one
CID 162945577
3,4-dihydroxy-1,2-dimethylxanthen-9-one
CID 172645694

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[(1R,2R)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one?
The IUPAC name of 3-[(E)-2-[(1R,2R)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one (CID 162902804) is 3-[(E)-2-[(1R,2R)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one.
What is the SMILES notation for 3-[(E)-2-[(1R,2R)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one?
The canonical SMILES for 3-[(E)-2-[(1R,2R)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one is CC1=C[C@@H](c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)[C@@](C)(/C=C/c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)CC1.
What is the InChIKey of 3-[(E)-2-[(1R,2R)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one?
The InChIKey is XYRCPMXSIHHGSO-FIHMOKRGSA-N. The full InChI is InChI=1S/C36H28O10/c1-16-9-11-36(2,12-10-17-14-24(39)26-29(42)18-5-3-7-22(37)32(18)45-34(26)28(17)41)21(13-16)20-15-25(40)27-30(43)19-6-4-8-23(38)33(19)46-35(27)31(20)44/h3-8,10,12-15,21,37-41,44H,9,11H2,1-2H3/b12-10+/t21-,36+/m0/s1.
What are the key properties of 3-[(E)-2-[(1R,2R)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one?
3-[(E)-2-[(1R,2R)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one has a molecular weight of 620.61 g/mol, XLogP of 6.98, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[(1R,2R)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one is sourced from PubChem (CID 162902804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).