2,5-dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione

C15H18O5 — CID 101290449

IUPAC2,5-dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(O)C(=O)C([C@@]2(C)CC(=O)CC2(C)C)=C(O)C1=O
InChIInChI=1S/C15H18O5/c1-7-10(17)12(19)9(13(20)11(7)18)15(4)6-8(16)5-14(15,2)3/h17,20H,5-6H2,1-4H3/t15-/m1/s1
InChIKeyRYHRRJFIOGTROH-OAHLLOKOSA-N
MW278.30 g/mol
LogP2.18
Rot. Bonds1

About 2,5-dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione

2,5-dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 101290449) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2,5-dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID101290449
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name2,5-dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(O)C(=O)C([C@@]2(C)CC(=O)CC2(C)C)=C(O)C1=O
InChIInChI=1S/C15H18O5/c1-7-10(17)12(19)9(13(20)11(7)18)15(4)6-8(16)5-14(15,2)3/h17,20H,5-6H2,1-4H3/t15-/m1/s1
InChIKeyRYHRRJFIOGTROH-OAHLLOKOSA-N
XLogP2.18
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione (CID 101290449) is 2,5-dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(O)C(=O)C([C@@]2(C)CC(=O)CC2(C)C)=C(O)C1=O.
What is the InChIKey of 2,5-dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is RYHRRJFIOGTROH-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H18O5/c1-7-10(17)12(19)9(13(20)11(7)18)15(4)6-8(16)5-14(15,2)3/h17,20H,5-6H2,1-4H3/t15-/m1/s1.
What are the key properties of 2,5-dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 278.30 g/mol, XLogP of 2.18, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3-methyl-6-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 101290449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).