(1S,6S)-2-hydroxy-4-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate

C7H7O4- — CID 172880049

IUPAC(1S,6S)-2-hydroxy-4-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate
SMILESCC1=C([O-])C(O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C7H8O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h5-8,10H,1H3/p-1/t5?,6-,7+/m1/s1
InChIKeyAEEKMAKCLFHLPJ-FWPZAIACSA-M
MW155.13 g/mol
LogP-1.67
Rot. Bonds

About (1S,6S)-2-hydroxy-4-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate

(1S,6S)-2-hydroxy-4-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate (PubChem CID 172880049) has the molecular formula C7H7O4- and a molecular weight of 155.13 g/mol. Its IUPAC name is (1S,6S)-2-hydroxy-4-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate.

Molecular Properties

Compound Name(1S,6S)-2-hydroxy-4-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate
PubChem CID172880049
Molecular FormulaC7H7O4-
Molecular Weight155.13 g/mol
Exact Mass155.03
IUPAC Name(1S,6S)-2-hydroxy-4-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate
SMILESCC1=C([O-])C(O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C7H8O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h5-8,10H,1H3/p-1/t5?,6-,7+/m1/s1
InChIKeyAEEKMAKCLFHLPJ-FWPZAIACSA-M
XLogP-1.67
TPSA72.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.13
LogP ≤ 5-1.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-2-hydroxy-4-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate?
The IUPAC name of (1S,6S)-2-hydroxy-4-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate (CID 172880049) is (1S,6S)-2-hydroxy-4-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate.
What is the SMILES notation for (1S,6S)-2-hydroxy-4-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate?
The canonical SMILES for (1S,6S)-2-hydroxy-4-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate is CC1=C([O-])C(O)[C@@H]2O[C@@H]2C1=O.
What is the InChIKey of (1S,6S)-2-hydroxy-4-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate?
The InChIKey is AEEKMAKCLFHLPJ-FWPZAIACSA-M. The full InChI is InChI=1S/C7H8O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h5-8,10H,1H3/p-1/t5?,6-,7+/m1/s1.
What are the key properties of (1S,6S)-2-hydroxy-4-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate?
(1S,6S)-2-hydroxy-4-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate has a molecular weight of 155.13 g/mol, XLogP of -1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-2-hydroxy-4-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-olate is sourced from PubChem (CID 172880049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).