5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one

C22H28O6 — CID 163005503

IUPAC5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one
SMILESC=C(C)[C@H](O)Cc1c(O)c(C(=O)[C@H](C)CC)c(O)c2c(CCC)cc(=O)oc12
InChIInChI=1S/C22H28O6/c1-6-8-13-9-16(24)28-22-14(10-15(23)11(3)4)20(26)18(21(27)17(13)22)19(25)12(5)7-2/h9,12,15,23,26-27H,3,6-8,10H2,1-2,4-5H3/t12-,15-/m1/s1
InChIKeyLMOOLBWPPNMVJY-IUODEOHRSA-N
MW388.46 g/mol
LogP3.87
Rot. Bonds8

About 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one

5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one (PubChem CID 163005503) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one.

Molecular Properties

Compound Name5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one
PubChem CID163005503
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one
SMILESC=C(C)[C@H](O)Cc1c(O)c(C(=O)[C@H](C)CC)c(O)c2c(CCC)cc(=O)oc12
InChIInChI=1S/C22H28O6/c1-6-8-13-9-16(24)28-22-14(10-15(23)11(3)4)20(26)18(21(27)17(13)22)19(25)12(5)7-2/h9,12,15,23,26-27H,3,6-8,10H2,1-2,4-5H3/t12-,15-/m1/s1
InChIKeyLMOOLBWPPNMVJY-IUODEOHRSA-N
XLogP3.87
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.87
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

5,7-dihydroxy-6-[(2S)-2-methylbutanoyl]-8-(3-methylbut-2-enyl)-4-propylchromen-2-one
CID 70698228
5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one
CID 163010206
5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one
CID 11034042
5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one
CID 162847207
8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-6-(2-methylbutanoyl)-4-phenylchromen-2-one
CID 11037550
5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-4-pentylchromen-2-one
CID 162958238
5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one
CID 131751500
8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one
CID 162897676
8-(1-hydroxypropyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one
CID 5275315
6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(2-methylbutanoyl)chromen-2-one
CID 5464895
(2S)-2-methyl-1-[1,3,7,9-tetrahydroxy-4,6-dimethyl-8-(2-methylpropanoyl)dibenzofuran-2-yl]butan-1-one
CID 71451056
5,7-dihydroxy-4-(1-hydroxypropyl)-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)chromen-2-one
CID 74394428

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one?
The IUPAC name of 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one (CID 163005503) is 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one.
What is the SMILES notation for 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one?
The canonical SMILES for 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one is C=C(C)[C@H](O)Cc1c(O)c(C(=O)[C@H](C)CC)c(O)c2c(CCC)cc(=O)oc12.
What is the InChIKey of 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one?
The InChIKey is LMOOLBWPPNMVJY-IUODEOHRSA-N. The full InChI is InChI=1S/C22H28O6/c1-6-8-13-9-16(24)28-22-14(10-15(23)11(3)4)20(26)18(21(27)17(13)22)19(25)12(5)7-2/h9,12,15,23,26-27H,3,6-8,10H2,1-2,4-5H3/t12-,15-/m1/s1.
What are the key properties of 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one?
5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one has a molecular weight of 388.46 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one is sourced from PubChem (CID 163005503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).