11-hydroxy-7-methyl-12-(2-methylbutanoyl)-10-(3-methylbut-2-enyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-3-one

C22H26O5 — CID 163027119

IUPAC11-hydroxy-7-methyl-12-(2-methylbutanoyl)-10-(3-methylbut-2-enyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-3-one
SMILESCCC(C)C(=O)c1c(O)c(CC=C(C)C)c2c3c(cc(=O)oc13)CC(C)O2
InChIInChI=1S/C22H26O5/c1-6-12(4)19(24)18-20(25)15(8-7-11(2)3)21-17-14(9-13(5)26-21)10-16(23)27-22(17)18/h7,10,12-13,25H,6,8-9H2,1-5H3
InChIKeyDJCPAKRYTYQGOM-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.56
Rot. Bonds5

About 11-hydroxy-7-methyl-12-(2-methylbutanoyl)-10-(3-methylbut-2-enyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-3-one

11-hydroxy-7-methyl-12-(2-methylbutanoyl)-10-(3-methylbut-2-enyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-3-one (PubChem CID 163027119) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 11-hydroxy-7-methyl-12-(2-methylbutanoyl)-10-(3-methylbut-2-enyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-3-one.

Molecular Properties

Compound Name11-hydroxy-7-methyl-12-(2-methylbutanoyl)-10-(3-methylbut-2-enyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-3-one
PubChem CID163027119
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name11-hydroxy-7-methyl-12-(2-methylbutanoyl)-10-(3-methylbut-2-enyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-3-one
SMILESCCC(C)C(=O)c1c(O)c(CC=C(C)C)c2c3c(cc(=O)oc13)CC(C)O2
InChIInChI=1S/C22H26O5/c1-6-12(4)19(24)18-20(25)15(8-7-11(2)3)21-17-14(9-13(5)26-21)10-16(23)27-22(17)18/h7,10,12-13,25H,6,8-9H2,1-5H3
InChIKeyDJCPAKRYTYQGOM-UHFFFAOYSA-N
XLogP4.56
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-6-[(2S)-2-methylbutanoyl]-8-(3-methylbut-2-enyl)-4-propylchromen-2-one
CID 70698228
6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(2-methylbutanoyl)chromen-2-one
CID 5464895
[(1S)-1-[6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-2-oxochromen-4-yl]propyl] acetate
CID 162967951
8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one
CID 162897676
5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one
CID 162846722
[(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate
CID 132578379
11-hydroxy-7-methyl-10-(2-methylpropanoyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-3-one
CID 177434001
5,7-dihydroxy-4-(1-hydroxypropyl)-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)chromen-2-one
CID 74394428
1-[5,9-dihydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-2-oxo-9,10-dihydropyrano[2,3-h]chromen-4-yl]propyl acetate
CID 101406535
1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-7-oxo-2,3-dihydrofuro[2,3-f]chromen-9-yl]propyl acetate
CID 102284361
6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one
CID 74394427
(2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one
CID 162848172

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-7-methyl-12-(2-methylbutanoyl)-10-(3-methylbut-2-enyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-3-one?
The IUPAC name of 11-hydroxy-7-methyl-12-(2-methylbutanoyl)-10-(3-methylbut-2-enyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-3-one (CID 163027119) is 11-hydroxy-7-methyl-12-(2-methylbutanoyl)-10-(3-methylbut-2-enyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-3-one.
What is the SMILES notation for 11-hydroxy-7-methyl-12-(2-methylbutanoyl)-10-(3-methylbut-2-enyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-3-one?
The canonical SMILES for 11-hydroxy-7-methyl-12-(2-methylbutanoyl)-10-(3-methylbut-2-enyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-3-one is CCC(C)C(=O)c1c(O)c(CC=C(C)C)c2c3c(cc(=O)oc13)CC(C)O2.
What is the InChIKey of 11-hydroxy-7-methyl-12-(2-methylbutanoyl)-10-(3-methylbut-2-enyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-3-one?
The InChIKey is DJCPAKRYTYQGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-6-12(4)19(24)18-20(25)15(8-7-11(2)3)21-17-14(9-13(5)26-21)10-16(23)27-22(17)18/h7,10,12-13,25H,6,8-9H2,1-5H3.
What are the key properties of 11-hydroxy-7-methyl-12-(2-methylbutanoyl)-10-(3-methylbut-2-enyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-3-one?
11-hydroxy-7-methyl-12-(2-methylbutanoyl)-10-(3-methylbut-2-enyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-3-one has a molecular weight of 370.45 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-7-methyl-12-(2-methylbutanoyl)-10-(3-methylbut-2-enyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-3-one is sourced from PubChem (CID 163027119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).