(4R)-4-hydroxy-5-(3-hydroxy-3-methylbut-1-enyl)-4-methylcyclohexane-1,2-dione

C12H18O4 — CID 91330760

IUPAC(4R)-4-hydroxy-5-(3-hydroxy-3-methylbut-1-enyl)-4-methylcyclohexane-1,2-dione
SMILESCC(C)(O)C=CC1CC(=O)C(=O)C[C@@]1(C)O
InChIInChI=1S/C12H18O4/c1-11(2,15)5-4-8-6-9(13)10(14)7-12(8,3)16/h4-5,8,15-16H,6-7H2,1-3H3/t8?,12-/m1/s1
InChIKeyHRADSZVPONAMHL-LESKNEHBSA-N
MW226.27 g/mol
LogP0.61
Rot. Bonds2

About (4R)-4-hydroxy-5-(3-hydroxy-3-methylbut-1-enyl)-4-methylcyclohexane-1,2-dione

(4R)-4-hydroxy-5-(3-hydroxy-3-methylbut-1-enyl)-4-methylcyclohexane-1,2-dione (PubChem CID 91330760) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (4R)-4-hydroxy-5-(3-hydroxy-3-methylbut-1-enyl)-4-methylcyclohexane-1,2-dione.

Molecular Properties

Compound Name(4R)-4-hydroxy-5-(3-hydroxy-3-methylbut-1-enyl)-4-methylcyclohexane-1,2-dione
PubChem CID91330760
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(4R)-4-hydroxy-5-(3-hydroxy-3-methylbut-1-enyl)-4-methylcyclohexane-1,2-dione
SMILESCC(C)(O)C=CC1CC(=O)C(=O)C[C@@]1(C)O
InChIInChI=1S/C12H18O4/c1-11(2,15)5-4-8-6-9(13)10(14)7-12(8,3)16/h4-5,8,15-16H,6-7H2,1-3H3/t8?,12-/m1/s1
InChIKeyHRADSZVPONAMHL-LESKNEHBSA-N
XLogP0.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-5-(3-hydroxy-3-methylbut-1-enyl)-4-methylcyclohexane-1,2-dione?
The IUPAC name of (4R)-4-hydroxy-5-(3-hydroxy-3-methylbut-1-enyl)-4-methylcyclohexane-1,2-dione (CID 91330760) is (4R)-4-hydroxy-5-(3-hydroxy-3-methylbut-1-enyl)-4-methylcyclohexane-1,2-dione.
What is the SMILES notation for (4R)-4-hydroxy-5-(3-hydroxy-3-methylbut-1-enyl)-4-methylcyclohexane-1,2-dione?
The canonical SMILES for (4R)-4-hydroxy-5-(3-hydroxy-3-methylbut-1-enyl)-4-methylcyclohexane-1,2-dione is CC(C)(O)C=CC1CC(=O)C(=O)C[C@@]1(C)O.
What is the InChIKey of (4R)-4-hydroxy-5-(3-hydroxy-3-methylbut-1-enyl)-4-methylcyclohexane-1,2-dione?
The InChIKey is HRADSZVPONAMHL-LESKNEHBSA-N. The full InChI is InChI=1S/C12H18O4/c1-11(2,15)5-4-8-6-9(13)10(14)7-12(8,3)16/h4-5,8,15-16H,6-7H2,1-3H3/t8?,12-/m1/s1.
What are the key properties of (4R)-4-hydroxy-5-(3-hydroxy-3-methylbut-1-enyl)-4-methylcyclohexane-1,2-dione?
(4R)-4-hydroxy-5-(3-hydroxy-3-methylbut-1-enyl)-4-methylcyclohexane-1,2-dione has a molecular weight of 226.27 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-5-(3-hydroxy-3-methylbut-1-enyl)-4-methylcyclohexane-1,2-dione is sourced from PubChem (CID 91330760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).