6,7,8-trihydroxy-2,2-dimethyl-6-phenyloct-4-en-3-one

C16H22O4 — CID 151842105

IUPAC6,7,8-trihydroxy-2,2-dimethyl-6-phenyloct-4-en-3-one
SMILESCC(C)(C)C(=O)C=CC(O)(c1ccccc1)C(O)CO
InChIInChI=1S/C16H22O4/c1-15(2,3)13(18)9-10-16(20,14(19)11-17)12-7-5-4-6-8-12/h4-10,14,17,19-20H,11H2,1-3H3
InChIKeySGWRFDYVHAZAQR-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.40
Rot. Bonds5

About 6,7,8-trihydroxy-2,2-dimethyl-6-phenyloct-4-en-3-one

6,7,8-trihydroxy-2,2-dimethyl-6-phenyloct-4-en-3-one (PubChem CID 151842105) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 6,7,8-trihydroxy-2,2-dimethyl-6-phenyloct-4-en-3-one.

Molecular Properties

Compound Name6,7,8-trihydroxy-2,2-dimethyl-6-phenyloct-4-en-3-one
PubChem CID151842105
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name6,7,8-trihydroxy-2,2-dimethyl-6-phenyloct-4-en-3-one
SMILESCC(C)(C)C(=O)C=CC(O)(c1ccccc1)C(O)CO
InChIInChI=1S/C16H22O4/c1-15(2,3)13(18)9-10-16(20,14(19)11-17)12-7-5-4-6-8-12/h4-10,14,17,19-20H,11H2,1-3H3
InChIKeySGWRFDYVHAZAQR-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hydroxy-4,4-dimethyl-2-phenylpentan-3-one
CID 13275946
(E)-5-hydroxy-5,5-diphenylpent-3-en-2-one
CID 6268425
(2R,3R,4R,5S)-3-(2-phenylpropan-2-yl)hexane-1,2,3,4,5,6-hexol
CID 174641507
1-hydroxy-3,3-dimethyl-1-phenyl-1-trimethylsilyloxybutan-2-one
CID 56998630
2-hydroxy-N,N-dimethyl-2-phenylpropanamide
CID 121216825
2-hydroxy-3-methyl-2-phenylbutanal
CID 12859212
3-hydroxy-3-phenyl-2-propan-2-ylpent-4-enoic acid
CID 66039315
(2S,3R)-1-diphenylphosphoryl-3-phenylbutane-2,3-diol
CID 10522910
benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
3,3-dimethyl-4-phenylbutane-1,2,4-triol
CID 132576079
(2R)-2-hydroxy-2-phenylpropanoic acid
CID 736858
ethane;2-hydroxy-2,2-diphenylacetic acid
CID 143307418

Frequently Asked Questions

What is the IUPAC name of 6,7,8-trihydroxy-2,2-dimethyl-6-phenyloct-4-en-3-one?
The IUPAC name of 6,7,8-trihydroxy-2,2-dimethyl-6-phenyloct-4-en-3-one (CID 151842105) is 6,7,8-trihydroxy-2,2-dimethyl-6-phenyloct-4-en-3-one.
What is the SMILES notation for 6,7,8-trihydroxy-2,2-dimethyl-6-phenyloct-4-en-3-one?
The canonical SMILES for 6,7,8-trihydroxy-2,2-dimethyl-6-phenyloct-4-en-3-one is CC(C)(C)C(=O)C=CC(O)(c1ccccc1)C(O)CO.
What is the InChIKey of 6,7,8-trihydroxy-2,2-dimethyl-6-phenyloct-4-en-3-one?
The InChIKey is SGWRFDYVHAZAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-15(2,3)13(18)9-10-16(20,14(19)11-17)12-7-5-4-6-8-12/h4-10,14,17,19-20H,11H2,1-3H3.
What are the key properties of 6,7,8-trihydroxy-2,2-dimethyl-6-phenyloct-4-en-3-one?
6,7,8-trihydroxy-2,2-dimethyl-6-phenyloct-4-en-3-one has a molecular weight of 278.35 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trihydroxy-2,2-dimethyl-6-phenyloct-4-en-3-one is sourced from PubChem (CID 151842105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).