(1R,5S)-3-(dimethoxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one

C14H20O4 — CID 46898596

IUPAC(1R,5S)-3-(dimethoxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
SMILESCOC(OC)C1=C[C@@]2(CC=C(C)C)C(=O)O[C@H]2C1
InChIInChI=1S/C14H20O4/c1-9(2)5-6-14-8-10(12(16-3)17-4)7-11(14)18-13(14)15/h5,8,11-12H,6-7H2,1-4H3/t11-,14+/m0/s1
InChIKeyGACCQQMPKZGHGJ-SMDDNHRTSA-N
MW252.31 g/mol
LogP2.20
Rot. Bonds5

About (1R,5S)-3-(dimethoxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one

(1R,5S)-3-(dimethoxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 46898596) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1R,5S)-3-(dimethoxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(1R,5S)-3-(dimethoxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
PubChem CID46898596
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(1R,5S)-3-(dimethoxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
SMILESCOC(OC)C1=C[C@@]2(CC=C(C)C)C(=O)O[C@H]2C1
InChIInChI=1S/C14H20O4/c1-9(2)5-6-14-8-10(12(16-3)17-4)7-11(14)18-13(14)15/h5,8,11-12H,6-7H2,1-4H3/t11-,14+/m0/s1
InChIKeyGACCQQMPKZGHGJ-SMDDNHRTSA-N
XLogP2.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(dimethoxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (1R,5S)-3-(dimethoxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one (CID 46898596) is (1R,5S)-3-(dimethoxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (1R,5S)-3-(dimethoxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (1R,5S)-3-(dimethoxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one is COC(OC)C1=C[C@@]2(CC=C(C)C)C(=O)O[C@H]2C1.
What is the InChIKey of (1R,5S)-3-(dimethoxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is GACCQQMPKZGHGJ-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(2)5-6-14-8-10(12(16-3)17-4)7-11(14)18-13(14)15/h5,8,11-12H,6-7H2,1-4H3/t11-,14+/m0/s1.
What are the key properties of (1R,5S)-3-(dimethoxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one?
(1R,5S)-3-(dimethoxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 252.31 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(dimethoxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 46898596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).