2-hydroxy-5-methoxy-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione

C16H22O4 — CID 163113957

IUPAC2-hydroxy-5-methoxy-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C)C(=O)C(O)=C([C@H](C)CCC=C(C)C)C1=O
InChIInChI=1S/C16H22O4/c1-9(2)7-6-8-10(3)12-14(18)13(17)11(4)16(20-5)15(12)19/h7,10,18H,6,8H2,1-5H3/t10-/m1/s1
InChIKeyUITYYEDLUNASRT-SNVBAGLBSA-N
MW278.35 g/mol
LogP3.25
Rot. Bonds5

About 2-hydroxy-5-methoxy-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione

2-hydroxy-5-methoxy-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 163113957) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-hydroxy-5-methoxy-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-hydroxy-5-methoxy-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID163113957
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-hydroxy-5-methoxy-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C)C(=O)C(O)=C([C@H](C)CCC=C(C)C)C1=O
InChIInChI=1S/C16H22O4/c1-9(2)7-6-8-10(3)12-14(18)13(17)11(4)16(20-5)15(12)19/h7,10,18H,6,8H2,1-5H3/t10-/m1/s1
InChIKeyUITYYEDLUNASRT-SNVBAGLBSA-N
XLogP3.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-O-Methylembelin
CID 171489
Sorgoleone
CID 6475682
3-Hexadecyl-2-hydroxy-5-methoxy-2,5-cyclohexadiene-1,4-dione
CID 5318477
2-Hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
CID 167846
2-Hydroxy-5-methoxy-3-pentadecyl[1,4]benzoquinone
CID 4984595
Isoperezone
CID 178981
Sorgoleone 358
CID 14427830
Sorgoleone-360
CID 76308647
Sorgoleone-362
CID 76312344
5-[(1-Hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 122183894
3-Hydroxyirisquinone
CID 101681929
Maesanin
CID 5384838

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methoxy-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-hydroxy-5-methoxy-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione (CID 163113957) is 2-hydroxy-5-methoxy-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-hydroxy-5-methoxy-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-hydroxy-5-methoxy-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione is COC1=C(C)C(=O)C(O)=C([C@H](C)CCC=C(C)C)C1=O.
What is the InChIKey of 2-hydroxy-5-methoxy-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is UITYYEDLUNASRT-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H22O4/c1-9(2)7-6-8-10(3)12-14(18)13(17)11(4)16(20-5)15(12)19/h7,10,18H,6,8H2,1-5H3/t10-/m1/s1.
What are the key properties of 2-hydroxy-5-methoxy-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
2-hydroxy-5-methoxy-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 278.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methoxy-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 163113957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).