1-(2,4-dihydroxy-3-methylphenyl)-2-[(2S,5R)-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]ethanone

C15H20O5 — CID 155543562

IUPAC1-(2,4-dihydroxy-3-methylphenyl)-2-[(2S,5R)-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]ethanone
SMILESCc1c(O)ccc(C(=O)C[C@@H]2CC[C@H]([C@H](C)O)O2)c1O
InChIInChI=1S/C15H20O5/c1-8-12(17)5-4-11(15(8)19)13(18)7-10-3-6-14(20-10)9(2)16/h4-5,9-10,14,16-17,19H,3,6-7H2,1-2H3/t9-,10-,14+/m0/s1
InChIKeyYJWOQRZCUZROJC-PKFCDNJMSA-N
MW280.32 g/mol
LogP1.91
Rot. Bonds4

About 1-(2,4-dihydroxy-3-methylphenyl)-2-[(2S,5R)-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]ethanone

1-(2,4-dihydroxy-3-methylphenyl)-2-[(2S,5R)-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]ethanone (PubChem CID 155543562) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-3-methylphenyl)-2-[(2S,5R)-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]ethanone.

Molecular Properties

Compound Name1-(2,4-dihydroxy-3-methylphenyl)-2-[(2S,5R)-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]ethanone
PubChem CID155543562
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name1-(2,4-dihydroxy-3-methylphenyl)-2-[(2S,5R)-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]ethanone
SMILESCc1c(O)ccc(C(=O)C[C@@H]2CC[C@H]([C@H](C)O)O2)c1O
InChIInChI=1S/C15H20O5/c1-8-12(17)5-4-11(15(8)19)13(18)7-10-3-6-14(20-10)9(2)16/h4-5,9-10,14,16-17,19H,3,6-7H2,1-2H3/t9-,10-,14+/m0/s1
InChIKeyYJWOQRZCUZROJC-PKFCDNJMSA-N
XLogP1.91
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 68073
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CID 6990
Flopropione
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Xanthoangelol
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Morachalcone A
CID 9862769
Nothofagin
CID 21722188
2,4-Diacetylphloroglucinol
CID 16547
2-Methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 5326317
Licoagrochalcone A
CID 11099375
Xanthoangelol B
CID 10409180
Methylxanthoxylin
CID 326186
Isobavachalcone
CID 5281255

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-3-methylphenyl)-2-[(2S,5R)-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]ethanone?
The IUPAC name of 1-(2,4-dihydroxy-3-methylphenyl)-2-[(2S,5R)-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]ethanone (CID 155543562) is 1-(2,4-dihydroxy-3-methylphenyl)-2-[(2S,5R)-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]ethanone.
What is the SMILES notation for 1-(2,4-dihydroxy-3-methylphenyl)-2-[(2S,5R)-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]ethanone?
The canonical SMILES for 1-(2,4-dihydroxy-3-methylphenyl)-2-[(2S,5R)-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]ethanone is Cc1c(O)ccc(C(=O)C[C@@H]2CC[C@H]([C@H](C)O)O2)c1O.
What is the InChIKey of 1-(2,4-dihydroxy-3-methylphenyl)-2-[(2S,5R)-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]ethanone?
The InChIKey is YJWOQRZCUZROJC-PKFCDNJMSA-N. The full InChI is InChI=1S/C15H20O5/c1-8-12(17)5-4-11(15(8)19)13(18)7-10-3-6-14(20-10)9(2)16/h4-5,9-10,14,16-17,19H,3,6-7H2,1-2H3/t9-,10-,14+/m0/s1.
What are the key properties of 1-(2,4-dihydroxy-3-methylphenyl)-2-[(2S,5R)-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]ethanone?
1-(2,4-dihydroxy-3-methylphenyl)-2-[(2S,5R)-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]ethanone has a molecular weight of 280.32 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxy-3-methylphenyl)-2-[(2S,5R)-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]ethanone is sourced from PubChem (CID 155543562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).