3,4,6-trihydroxy-2-methoxy-5-methylcyclohex-2-en-1-one

C8H12O5 — CID 130128436

IUPAC3,4,6-trihydroxy-2-methoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1=C(O)C(O)C(C)C(O)C1=O
InChIInChI=1S/C8H12O5/c1-3-4(9)6(11)8(13-2)7(12)5(3)10/h3-5,9-11H,1-2H3
InChIKeyIBSRQNZCDRVKHD-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.66
Rot. Bonds1

About 3,4,6-trihydroxy-2-methoxy-5-methylcyclohex-2-en-1-one

3,4,6-trihydroxy-2-methoxy-5-methylcyclohex-2-en-1-one (PubChem CID 130128436) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 3,4,6-trihydroxy-2-methoxy-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3,4,6-trihydroxy-2-methoxy-5-methylcyclohex-2-en-1-one
PubChem CID130128436
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name3,4,6-trihydroxy-2-methoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1=C(O)C(O)C(C)C(O)C1=O
InChIInChI=1S/C8H12O5/c1-3-4(9)6(11)8(13-2)7(12)5(3)10/h3-5,9-11H,1-2H3
InChIKeyIBSRQNZCDRVKHD-UHFFFAOYSA-N
XLogP-0.66
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4,6-trihydroxy-2-methoxy-5-methylcyclohex-2-en-1-one?
The IUPAC name of 3,4,6-trihydroxy-2-methoxy-5-methylcyclohex-2-en-1-one (CID 130128436) is 3,4,6-trihydroxy-2-methoxy-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3,4,6-trihydroxy-2-methoxy-5-methylcyclohex-2-en-1-one?
The canonical SMILES for 3,4,6-trihydroxy-2-methoxy-5-methylcyclohex-2-en-1-one is COC1=C(O)C(O)C(C)C(O)C1=O.
What is the InChIKey of 3,4,6-trihydroxy-2-methoxy-5-methylcyclohex-2-en-1-one?
The InChIKey is IBSRQNZCDRVKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-3-4(9)6(11)8(13-2)7(12)5(3)10/h3-5,9-11H,1-2H3.
What are the key properties of 3,4,6-trihydroxy-2-methoxy-5-methylcyclohex-2-en-1-one?
3,4,6-trihydroxy-2-methoxy-5-methylcyclohex-2-en-1-one has a molecular weight of 188.18 g/mol, XLogP of -0.66, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trihydroxy-2-methoxy-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 130128436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).