methyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate

C22H34O6 — CID 87411500

IUPACmethyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate
SMILESCOC(=O)CCCC(C)(C)c1c(O)ccc(O)c1C(C)(C)CCCC(=O)OC
InChIInChI=1S/C22H34O6/c1-21(2,13-7-9-17(25)27-5)19-15(23)11-12-16(24)20(19)22(3,4)14-8-10-18(26)28-6/h11-12,23-24H,7-10,13-14H2,1-6H3
InChIKeyYXXDTWWOBWAWMT-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.34
Rot. Bonds10

About methyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate

methyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate (PubChem CID 87411500) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is methyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate
PubChem CID87411500
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Namemethyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate
SMILESCOC(=O)CCCC(C)(C)c1c(O)ccc(O)c1C(C)(C)CCCC(=O)OC
InChIInChI=1S/C22H34O6/c1-21(2,13-7-9-17(25)27-5)19-15(23)11-12-16(24)20(19)22(3,4)14-8-10-18(26)28-6/h11-12,23-24H,7-10,13-14H2,1-6H3
InChIKeyYXXDTWWOBWAWMT-UHFFFAOYSA-N
XLogP4.34
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate with MolForge

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Related Compounds

methyl 5-(6-hydroxy-3-methyl-2-sulfanylphenyl)-5-methylhexanoate
CID 19864989
methyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate
CID 19864950
[2-hydroxy-5-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]phosphonic acid
CID 19865009
methyl 5-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
CID 23180142
methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
CID 18986362
methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate
CID 19865079
methyl 5-(2-hydroxy-3,5-dimethylphenyl)-5-methylhexanoate
CID 19864962
methyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate
CID 56627432
methyl 5-(4-hydroxyphenyl)-5,7,7-trimethyloctanoate
CID 19864942
dimethyl 2,2-dimethylhexanedioate
CID 28400
methyl 6,6-dimethylheptanoate
CID 20777196
azane;methyl 5,5-dimethylheptanoate
CID 174428113

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate?
The IUPAC name of methyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate (CID 87411500) is methyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate.
What is the SMILES notation for methyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate?
The canonical SMILES for methyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate is COC(=O)CCCC(C)(C)c1c(O)ccc(O)c1C(C)(C)CCCC(=O)OC.
What is the InChIKey of methyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate?
The InChIKey is YXXDTWWOBWAWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-21(2,13-7-9-17(25)27-5)19-15(23)11-12-16(24)20(19)22(3,4)14-8-10-18(26)28-6/h11-12,23-24H,7-10,13-14H2,1-6H3.
What are the key properties of methyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate?
methyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate has a molecular weight of 394.51 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate is sourced from PubChem (CID 87411500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).