(E,2R)-2,7-dihydroxy-2-(2-hydroxy-4-methylphenyl)-7-methyloct-5-en-3-one

C16H22O4 — CID 10221283

IUPAC(E,2R)-2,7-dihydroxy-2-(2-hydroxy-4-methylphenyl)-7-methyloct-5-en-3-one
SMILESCc1ccc([C@@](C)(O)C(=O)C/C=C/C(C)(C)O)c(O)c1
InChIInChI=1S/C16H22O4/c1-11-7-8-12(13(17)10-11)16(4,20)14(18)6-5-9-15(2,3)19/h5,7-10,17,19-20H,6H2,1-4H3/b9-5+/t16-/m1/s1
InChIKeyZOORUEUDGSGQIU-DXWDOBMASA-N
MW278.35 g/mol
LogP2.19
Rot. Bonds5

About (E,2R)-2,7-dihydroxy-2-(2-hydroxy-4-methylphenyl)-7-methyloct-5-en-3-one

(E,2R)-2,7-dihydroxy-2-(2-hydroxy-4-methylphenyl)-7-methyloct-5-en-3-one (PubChem CID 10221283) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (E,2R)-2,7-dihydroxy-2-(2-hydroxy-4-methylphenyl)-7-methyloct-5-en-3-one.

Molecular Properties

Compound Name(E,2R)-2,7-dihydroxy-2-(2-hydroxy-4-methylphenyl)-7-methyloct-5-en-3-one
PubChem CID10221283
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(E,2R)-2,7-dihydroxy-2-(2-hydroxy-4-methylphenyl)-7-methyloct-5-en-3-one
SMILESCc1ccc([C@@](C)(O)C(=O)C/C=C/C(C)(C)O)c(O)c1
InChIInChI=1S/C16H22O4/c1-11-7-8-12(13(17)10-11)16(4,20)14(18)6-5-9-15(2,3)19/h5,7-10,17,19-20H,6H2,1-4H3/b9-5+/t16-/m1/s1
InChIKeyZOORUEUDGSGQIU-DXWDOBMASA-N
XLogP2.19
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one
CID 74493494
2-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-5-methylphenol
CID 23426971
[2-hydroxy-2-(2-hydroxy-4-methylphenyl)propyl] (Z)-2-methylbut-2-enoate
CID 102584192
2-[(2S)-2-amino-1-hydroxypropan-2-yl]-5-methylphenol
CID 130715029
2-[2-(3,5-dimethylphenyl)but-3-en-2-yl]-5-methylphenol
CID 54425254
5-methyl-2-[2-methyl-1-(methylamino)propan-2-yl]phenol
CID 83698360
ethyl 2-hydroxy-2-(2-hydroxy-5-methylphenyl)propanoate
CID 13307804
2-[1-hydroxy-1-(2-prop-1-en-2-ylphenyl)ethyl]-5-methylphenol
CID 170636097
[(2S)-2-(2-hydroxy-4-methylphenyl)-2-methoxypropyl] 2-methylpropanoate
CID 162879013
2-(2,4-dimethylphenyl)-2-hydroxypropanal
CID 66040527
2-(2-aminoethylamino)-2,2-bis(2-hydroxy-4-methylphenyl)acetic acid
CID 66781958
1-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-2-one
CID 84679044

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2,7-dihydroxy-2-(2-hydroxy-4-methylphenyl)-7-methyloct-5-en-3-one?
The IUPAC name of (E,2R)-2,7-dihydroxy-2-(2-hydroxy-4-methylphenyl)-7-methyloct-5-en-3-one (CID 10221283) is (E,2R)-2,7-dihydroxy-2-(2-hydroxy-4-methylphenyl)-7-methyloct-5-en-3-one.
What is the SMILES notation for (E,2R)-2,7-dihydroxy-2-(2-hydroxy-4-methylphenyl)-7-methyloct-5-en-3-one?
The canonical SMILES for (E,2R)-2,7-dihydroxy-2-(2-hydroxy-4-methylphenyl)-7-methyloct-5-en-3-one is Cc1ccc([C@@](C)(O)C(=O)C/C=C/C(C)(C)O)c(O)c1.
What is the InChIKey of (E,2R)-2,7-dihydroxy-2-(2-hydroxy-4-methylphenyl)-7-methyloct-5-en-3-one?
The InChIKey is ZOORUEUDGSGQIU-DXWDOBMASA-N. The full InChI is InChI=1S/C16H22O4/c1-11-7-8-12(13(17)10-11)16(4,20)14(18)6-5-9-15(2,3)19/h5,7-10,17,19-20H,6H2,1-4H3/b9-5+/t16-/m1/s1.
What are the key properties of (E,2R)-2,7-dihydroxy-2-(2-hydroxy-4-methylphenyl)-7-methyloct-5-en-3-one?
(E,2R)-2,7-dihydroxy-2-(2-hydroxy-4-methylphenyl)-7-methyloct-5-en-3-one has a molecular weight of 278.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2,7-dihydroxy-2-(2-hydroxy-4-methylphenyl)-7-methyloct-5-en-3-one is sourced from PubChem (CID 10221283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).