5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,4,8,10-tetrahydroxy-11-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one

C30H32O7 — CID 169084562

IUPAC5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,4,8,10-tetrahydroxy-11-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one
SMILESCC(C)=CCC/C(C)=C/C1Oc2c(oc3c(CC=C(C)C)c(O)cc(O)c3c2=O)-c2ccc(O)c(O)c21
InChIInChI=1S/C30H32O7/c1-15(2)7-6-8-17(5)13-23-24-19(11-12-20(31)26(24)34)29-30(36-23)27(35)25-22(33)14-21(32)18(28(25)37-29)10-9-16(3)4/h7,9,11-14,23,31-34H,6,8,10H2,1-5H3/b17-13+
InChIKeyMWIJOKQMICIUAH-GHRIWEEISA-N
MW504.58 g/mol
LogP6.92
Rot. Bonds6

About 5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,4,8,10-tetrahydroxy-11-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one

5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,4,8,10-tetrahydroxy-11-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one (PubChem CID 169084562) has the molecular formula C30H32O7 and a molecular weight of 504.58 g/mol. Its IUPAC name is 5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,4,8,10-tetrahydroxy-11-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one.

Molecular Properties

Compound Name5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,4,8,10-tetrahydroxy-11-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one
PubChem CID169084562
Molecular FormulaC30H32O7
Molecular Weight504.58 g/mol
Exact Mass504.21
IUPAC Name5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,4,8,10-tetrahydroxy-11-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one
SMILESCC(C)=CCC/C(C)=C/C1Oc2c(oc3c(CC=C(C)C)c(O)cc(O)c3c2=O)-c2ccc(O)c(O)c21
InChIInChI=1S/C30H32O7/c1-15(2)7-6-8-17(5)13-23-24-19(11-12-20(31)26(24)34)29-30(36-23)27(35)25-22(33)14-21(32)18(28(25)37-29)10-9-16(3)4/h7,9,11-14,23,31-34H,6,8,10H2,1-5H3/b17-13+
InChIKeyMWIJOKQMICIUAH-GHRIWEEISA-N
XLogP6.92
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-(2,6-dimethylhepta-1,5-dienyl)-3,4,8,10-tetrahydroxy-2-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one
CID 163093023
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxy-8-(3-methylbut-2-enyl)xanthen-9-one
CID 11167179
2-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
CID 91394077
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxyxanthen-9-one
CID 171922205
3,5-dihydroxy-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)-3H-2-benzofuran-1-one
CID 163320586
8-(3,7-dimethylocta-2,6-dienyl)-1,3,5,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 85122962
2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 71660987
7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 11567425
1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one
CID 123280234
8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one
CID 72792360
2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one
CID 53363478
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one
CID 25209201

Frequently Asked Questions

What is the IUPAC name of 5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,4,8,10-tetrahydroxy-11-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one?
The IUPAC name of 5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,4,8,10-tetrahydroxy-11-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one (CID 169084562) is 5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,4,8,10-tetrahydroxy-11-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one.
What is the SMILES notation for 5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,4,8,10-tetrahydroxy-11-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one?
The canonical SMILES for 5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,4,8,10-tetrahydroxy-11-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one is CC(C)=CCC/C(C)=C/C1Oc2c(oc3c(CC=C(C)C)c(O)cc(O)c3c2=O)-c2ccc(O)c(O)c21.
What is the InChIKey of 5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,4,8,10-tetrahydroxy-11-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one?
The InChIKey is MWIJOKQMICIUAH-GHRIWEEISA-N. The full InChI is InChI=1S/C30H32O7/c1-15(2)7-6-8-17(5)13-23-24-19(11-12-20(31)26(24)34)29-30(36-23)27(35)25-22(33)14-21(32)18(28(25)37-29)10-9-16(3)4/h7,9,11-14,23,31-34H,6,8,10H2,1-5H3/b17-13+.
What are the key properties of 5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,4,8,10-tetrahydroxy-11-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one?
5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,4,8,10-tetrahydroxy-11-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one has a molecular weight of 504.58 g/mol, XLogP of 6.92, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,4,8,10-tetrahydroxy-11-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one is sourced from PubChem (CID 169084562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).