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

C8H8O5 — CID 162844244

IUPAC(1R,6S)-3-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCOC1=C(O)C(=O)[C@]2(C)O[C@@H]2C1=O
InChIInChI=1S/C8H8O5/c1-8-6(11)3(9)5(12-2)4(10)7(8)13-8/h7,9H,1-2H3/t7-,8+/m1/s1
InChIKeyMCUVXXYOZCGKSY-SFYZADRCSA-N
MW184.15 g/mol
LogP-0.29
Rot. Bonds1

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

(1R,6S)-3-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 162844244) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is (1R,6S)-3-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name(1R,6S)-3-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID162844244
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name(1R,6S)-3-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCOC1=C(O)C(=O)[C@]2(C)O[C@@H]2C1=O
InChIInChI=1S/C8H8O5/c1-8-6(11)3(9)5(12-2)4(10)7(8)13-8/h7,9H,1-2H3/t7-,8+/m1/s1
InChIKeyMCUVXXYOZCGKSY-SFYZADRCSA-N
XLogP-0.29
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

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CID 121530
3,5,6-Trihydroxy-2-methoxy-5-methylcyclohex-2-ene-1,4-dione
CID 101935233
Asperstone
CID 170988459
5-Hydroxy-2,3-dimethoxy-5-methylcyclohex-2-ene-1,4-dione
CID 23162508
4-Hydroxy-2-(2-hydroxy-3-oxobutan-2-yl)-5-methylfuran-3-one
CID 70270037
3-Methyl-4-[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 14563001
1-(1-Hydroxyethyl)-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 101947871
3-Methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 163055508

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of (1R,6S)-3-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 162844244) is (1R,6S)-3-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for (1R,6S)-3-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for (1R,6S)-3-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is COC1=C(O)C(=O)[C@]2(C)O[C@@H]2C1=O.
What is the InChIKey of (1R,6S)-3-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is MCUVXXYOZCGKSY-SFYZADRCSA-N. The full InChI is InChI=1S/C8H8O5/c1-8-6(11)3(9)5(12-2)4(10)7(8)13-8/h7,9H,1-2H3/t7-,8+/m1/s1.
What are the key properties of (1R,6S)-3-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
(1R,6S)-3-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 184.15 g/mol, XLogP of -0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 162844244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).