(1S,6R)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

C7H6O4 — CID 16760675

IUPAC(1S,6R)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=C(O)C(=O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C7H6O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h6-8H,1H3/t6-,7+/m0/s1
InChIKeyATFNSNUJZOYXFC-NKWVEPMBSA-N
MW154.12 g/mol
LogP-0.26
Rot. Bonds

About (1S,6R)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

(1S,6R)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 16760675) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is (1S,6R)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name(1S,6R)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID16760675
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name(1S,6R)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=C(O)C(=O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C7H6O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h6-8H,1H3/t6-,7+/m0/s1
InChIKeyATFNSNUJZOYXFC-NKWVEPMBSA-N
XLogP-0.26
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,6R)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione with MolForge

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Related Compounds

(1R,6S)-3-Hydroxy-4-methyl-7-oxabicyclo(4.1.0)hept-3-ene-2,5-dione
CID 91437
Tocris-1405
CID 6604861
Terreate
CID 51424654
(+/-)-Terreic acid
CID 4561942
(5s)-2,5-Dihydroxy-3-Methylcyclohex-2-Ene-1,4-Dione
CID 137350061
Terremutin(1-)
CID 172880049
3,6-Dihydroxy-5-methylcyclohex-5-ene-1,2,4-trione
CID 126728139
3-Hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 2778217
(1S,6R)-3-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 6932422
(1R,6S)-3-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 6932423
3-Methyl-4-[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 14563001
(1R)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 20056697

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of (1S,6R)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 16760675) is (1S,6R)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for (1S,6R)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for (1S,6R)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is CC1=C(O)C(=O)[C@H]2O[C@H]2C1=O.
What is the InChIKey of (1S,6R)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is ATFNSNUJZOYXFC-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H6O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h6-8H,1H3/t6-,7+/m0/s1.
What are the key properties of (1S,6R)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
(1S,6R)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 154.12 g/mol, XLogP of -0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 16760675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).