4-[5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-6-oxochromeno[7,6-b]chromen-7-yl]but-2-en-2-yl acetate

C29H30O8 — CID 163028825

IUPAC4-[5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-6-oxochromeno[7,6-b]chromen-7-yl]but-2-en-2-yl acetate
SMILESCC(=O)OC(C)=CCc1c(O)c(O)cc2oc3c(CC=C(C)C)c4c(c(O)c3c(=O)c12)C=CC(C)(C)O4
InChIInChI=1S/C29H30O8/c1-14(2)7-9-19-27-18(11-12-29(5,6)37-27)25(33)23-26(34)22-17(10-8-15(3)35-16(4)30)24(32)20(31)13-21(22)36-28(19)23/h7-8,11-13,31-33H,9-10H2,1-6H3
InChIKeyGKFPUBZXOPADIA-UHFFFAOYSA-N
MW506.55 g/mol
LogP5.77
Rot. Bonds5

About 4-[5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-6-oxochromeno[7,6-b]chromen-7-yl]but-2-en-2-yl acetate

4-[5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-6-oxochromeno[7,6-b]chromen-7-yl]but-2-en-2-yl acetate (PubChem CID 163028825) has the molecular formula C29H30O8 and a molecular weight of 506.55 g/mol. Its IUPAC name is 4-[5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-6-oxochromeno[7,6-b]chromen-7-yl]but-2-en-2-yl acetate.

Molecular Properties

Compound Name4-[5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-6-oxochromeno[7,6-b]chromen-7-yl]but-2-en-2-yl acetate
PubChem CID163028825
Molecular FormulaC29H30O8
Molecular Weight506.55 g/mol
Exact Mass506.19
IUPAC Name4-[5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-6-oxochromeno[7,6-b]chromen-7-yl]but-2-en-2-yl acetate
SMILESCC(=O)OC(C)=CCc1c(O)c(O)cc2oc3c(CC=C(C)C)c4c(c(O)c3c(=O)c12)C=CC(C)(C)O4
InChIInChI=1S/C29H30O8/c1-14(2)7-9-19-27-18(11-12-29(5,6)37-27)25(33)23-26(34)22-17(10-8-15(3)35-16(4)30)24(32)20(31)13-21(22)36-28(19)23/h7-8,11-13,31-33H,9-10H2,1-6H3
InChIKeyGKFPUBZXOPADIA-UHFFFAOYSA-N
XLogP5.77
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

10,22-dihydroxy-7,7,18,18-tetramethyl-15-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one
CID 162891523
5,9-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
CID 163084181
5,9,11-trihydroxy-3,3-dimethyl-6-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one
CID 25232301
[12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate
CID 139077255
10,15,22-trihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one
CID 101266861
8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one
CID 72792360
5-hydroxy-7-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
CID 163094428
5,9,11-trihydroxy-3,3-dimethyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrano[3,2-a]xanthen-12-one
CID 163054904
2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
CID 10298511
3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one
CID 163030793
(17S)-5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one
CID 162941298
(2R)-5,8,9-trihydroxy-1,1,2-trimethyl-7-(3-methylbut-2-enyl)-2H-furo[2,3-c]xanthen-6-one
CID 162912989

Frequently Asked Questions

What is the IUPAC name of 4-[5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-6-oxochromeno[7,6-b]chromen-7-yl]but-2-en-2-yl acetate?
The IUPAC name of 4-[5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-6-oxochromeno[7,6-b]chromen-7-yl]but-2-en-2-yl acetate (CID 163028825) is 4-[5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-6-oxochromeno[7,6-b]chromen-7-yl]but-2-en-2-yl acetate.
What is the SMILES notation for 4-[5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-6-oxochromeno[7,6-b]chromen-7-yl]but-2-en-2-yl acetate?
The canonical SMILES for 4-[5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-6-oxochromeno[7,6-b]chromen-7-yl]but-2-en-2-yl acetate is CC(=O)OC(C)=CCc1c(O)c(O)cc2oc3c(CC=C(C)C)c4c(c(O)c3c(=O)c12)C=CC(C)(C)O4.
What is the InChIKey of 4-[5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-6-oxochromeno[7,6-b]chromen-7-yl]but-2-en-2-yl acetate?
The InChIKey is GKFPUBZXOPADIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O8/c1-14(2)7-9-19-27-18(11-12-29(5,6)37-27)25(33)23-26(34)22-17(10-8-15(3)35-16(4)30)24(32)20(31)13-21(22)36-28(19)23/h7-8,11-13,31-33H,9-10H2,1-6H3.
What are the key properties of 4-[5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-6-oxochromeno[7,6-b]chromen-7-yl]but-2-en-2-yl acetate?
4-[5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-6-oxochromeno[7,6-b]chromen-7-yl]but-2-en-2-yl acetate has a molecular weight of 506.55 g/mol, XLogP of 5.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-6-oxochromeno[7,6-b]chromen-7-yl]but-2-en-2-yl acetate is sourced from PubChem (CID 163028825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).