6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one

C19H24O5 — CID 163027378

IUPAC6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one
SMILESCC(C)=CCc1c(O)c(C[C@H](O)C(C)(C)O)cc2ccc(=O)oc12
InChIInChI=1S/C19H24O5/c1-11(2)5-7-14-17(22)13(10-15(20)19(3,4)23)9-12-6-8-16(21)24-18(12)14/h5-6,8-9,15,20,22-23H,7,10H2,1-4H3/t15-/m0/s1
InChIKeyGQKIKZRGVFXRKJ-HNNXBMFYSA-N
MW332.40 g/mol
LogP2.68
Rot. Bonds5

About 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one

6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one (PubChem CID 163027378) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one.

Molecular Properties

Compound Name6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one
PubChem CID163027378
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one
SMILESCC(C)=CCc1c(O)c(C[C@H](O)C(C)(C)O)cc2ccc(=O)oc12
InChIInChI=1S/C19H24O5/c1-11(2)5-7-14-17(22)13(10-15(20)19(3,4)23)9-12-6-8-16(21)24-18(12)14/h5-6,8-9,15,20,22-23H,7,10H2,1-4H3/t15-/m0/s1
InChIKeyGQKIKZRGVFXRKJ-HNNXBMFYSA-N
XLogP2.68
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.68
H-Bond Donors ≤ 53
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

7-hydroxy-6,8-bis(prop-2-enyl)chromen-2-one
CID 88762106
8-(3-methylbut-2-enyl)-2-oxochromen-7-olate
CID 102525261
[6-[(2R)-2,3-dihydroxy-3-methylbutyl]-2-oxochromen-7-yl] acetate
CID 163066126
7-hydroxy-8-[2-(2-hydroxypropan-2-yl)-5-methyl-3-oxohex-4-enyl]chromen-2-one
CID 101311668
7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one
CID 5316525
8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one
CID 12772889
7-hydroxy-8-(2-methyliminoethyl)chromen-2-one
CID 167020442
7-methyl-6-(3-methylbut-2-enyl)chromen-2-one
CID 134989730
3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol
CID 85086542
[(2S)-3-hydroxy-3-methyl-1-[7-(3-methylbut-2-enoxy)-2-oxochromen-8-yl]butan-2-yl] (E)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-enoate
CID 164628722
8-(hydroxymethyl)-6-[[8-(hydroxymethyl)-7-methyl-2-oxochromen-6-yl]methyl]-7-methylchromen-2-one
CID 139221448
3-[(2S,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid
CID 26183455

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one?
The IUPAC name of 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one (CID 163027378) is 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one.
What is the SMILES notation for 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one?
The canonical SMILES for 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one is CC(C)=CCc1c(O)c(C[C@H](O)C(C)(C)O)cc2ccc(=O)oc12.
What is the InChIKey of 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one?
The InChIKey is GQKIKZRGVFXRKJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24O5/c1-11(2)5-7-14-17(22)13(10-15(20)19(3,4)23)9-12-6-8-16(21)24-18(12)14/h5-6,8-9,15,20,22-23H,7,10H2,1-4H3/t15-/m0/s1.
What are the key properties of 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one?
6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one has a molecular weight of 332.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one is sourced from PubChem (CID 163027378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).