2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]butan-1-one

C21H30O5 — CID 71458439

IUPAC2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]butan-1-one
SMILESCCC(C)C(=O)c1c(O)cc(O)c2c1O[C@](C)(CCC=C(C)C)[C@@H](O)C2
InChIInChI=1S/C21H30O5/c1-6-13(4)19(25)18-16(23)11-15(22)14-10-17(24)21(5,26-20(14)18)9-7-8-12(2)3/h8,11,13,17,22-24H,6-7,9-10H2,1-5H3/t13?,17-,21+/m0/s1
InChIKeyOOUQAKUAWXZBEN-PTPQSVRFSA-N
MW362.47 g/mol
LogP4.13
Rot. Bonds6

About 2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]butan-1-one

2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]butan-1-one (PubChem CID 71458439) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]butan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]butan-1-one
PubChem CID71458439
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]butan-1-one
SMILESCCC(C)C(=O)c1c(O)cc(O)c2c1O[C@](C)(CCC=C(C)C)[C@@H](O)C2
InChIInChI=1S/C21H30O5/c1-6-13(4)19(25)18-16(23)11-15(22)14-10-17(24)21(5,26-20(14)18)9-7-8-12(2)3/h8,11,13,17,22-24H,6-7,9-10H2,1-5H3/t13?,17-,21+/m0/s1
InChIKeyOOUQAKUAWXZBEN-PTPQSVRFSA-N
XLogP4.13
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3R)-3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate
CID 155294768
(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-3,4,8,9-tetrahydropyrano[2,3-e]isoindol-7-one
CID 175967874
(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-3,4,8,9-tetrahydropyrano[2,3-e]isoindol-7-one
CID 10249507
2-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-methylpentanoic acid
CID 74007488
(2R)-6-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-2-methylhexanoic acid
CID 67949161
3-[3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one
CID 16681149
1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 69473521
2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-8-(4-hydroxy-2-oxobutyl)-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
CID 162800816
(2R)-3-[[(2R)-2-carboxy-2-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]ethyl]disulfanyl]-2-methylpropanoic acid
CID 88529182
(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol
CID 162923610
(2S)-2-[(2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanedioic acid
CID 71730299
1-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]propan-2-yl formate
CID 88529183

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]butan-1-one?
The IUPAC name of 2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]butan-1-one (CID 71458439) is 2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]butan-1-one.
What is the SMILES notation for 2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]butan-1-one?
The canonical SMILES for 2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]butan-1-one is CCC(C)C(=O)c1c(O)cc(O)c2c1O[C@](C)(CCC=C(C)C)[C@@H](O)C2.
What is the InChIKey of 2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]butan-1-one?
The InChIKey is OOUQAKUAWXZBEN-PTPQSVRFSA-N. The full InChI is InChI=1S/C21H30O5/c1-6-13(4)19(25)18-16(23)11-15(22)14-10-17(24)21(5,26-20(14)18)9-7-8-12(2)3/h8,11,13,17,22-24H,6-7,9-10H2,1-5H3/t13?,17-,21+/m0/s1.
What are the key properties of 2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]butan-1-one?
2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]butan-1-one has a molecular weight of 362.47 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]butan-1-one is sourced from PubChem (CID 71458439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).