8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one

C27H36O6 — CID 162897676

IUPAC8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one
SMILESCC[C@@H](C)C(=O)c1c(O)c(CC=C(C)CCC=C(C)C)c2oc(=O)cc([C@@H](O)CC)c2c1O
InChIInChI=1S/C27H36O6/c1-7-17(6)24(30)23-25(31)18(13-12-16(5)11-9-10-15(3)4)27-22(26(23)32)19(20(28)8-2)14-21(29)33-27/h10,12,14,17,20,28,31-32H,7-9,11,13H2,1-6H3/t17-,20+/m1/s1
InChIKeyAGOSDMDNYICYIT-XLIONFOSSA-N
MW456.58 g/mol
LogP6.11
Rot. Bonds10

About 8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one

8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one (PubChem CID 162897676) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is 8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one.

Molecular Properties

Compound Name8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one
PubChem CID162897676
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one
SMILESCC[C@@H](C)C(=O)c1c(O)c(CC=C(C)CCC=C(C)C)c2oc(=O)cc([C@@H](O)CC)c2c1O
InChIInChI=1S/C27H36O6/c1-7-17(6)24(30)23-25(31)18(13-12-16(5)11-9-10-15(3)4)27-22(26(23)32)19(20(28)8-2)14-21(29)33-27/h10,12,14,17,20,28,31-32H,7-9,11,13H2,1-6H3/t17-,20+/m1/s1
InChIKeyAGOSDMDNYICYIT-XLIONFOSSA-N
XLogP6.11
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(2-methylbutanoyl)chromen-2-one
CID 5464895
6-butanoyl-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one
CID 163031258
[(1S)-1-[6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-2-oxochromen-4-yl]propyl] acetate
CID 162967951
5,7-dihydroxy-4-(1-hydroxypropyl)-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)chromen-2-one
CID 74394428
6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one
CID 74394427
8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)chromen-2-one
CID 44546197
6-butanoyl-8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one
CID 44546196
5,7-dihydroxy-6-[(2S)-2-methylbutanoyl]-8-(3-methylbut-2-enyl)-4-propylchromen-2-one
CID 70698228
5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one
CID 162846722
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
[(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate
CID 132578379
5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one
CID 163005503

Frequently Asked Questions

What is the IUPAC name of 8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one?
The IUPAC name of 8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one (CID 162897676) is 8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one.
What is the SMILES notation for 8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one?
The canonical SMILES for 8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one is CC[C@@H](C)C(=O)c1c(O)c(CC=C(C)CCC=C(C)C)c2oc(=O)cc([C@@H](O)CC)c2c1O.
What is the InChIKey of 8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one?
The InChIKey is AGOSDMDNYICYIT-XLIONFOSSA-N. The full InChI is InChI=1S/C27H36O6/c1-7-17(6)24(30)23-25(31)18(13-12-16(5)11-9-10-15(3)4)27-22(26(23)32)19(20(28)8-2)14-21(29)33-27/h10,12,14,17,20,28,31-32H,7-9,11,13H2,1-6H3/t17-,20+/m1/s1.
What are the key properties of 8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one?
8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one has a molecular weight of 456.58 g/mol, XLogP of 6.11, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one is sourced from PubChem (CID 162897676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).