dimethyl (1R,5R)-1-but-3-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate

C15H18O6 — CID 10447147

IUPACdimethyl (1R,5R)-1-but-3-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
SMILESC=CCC[C@]12CCC(=O)[C@H](O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C15H18O6/c1-4-5-7-15-8-6-9(16)12(21-15)10(13(17)19-2)11(15)14(18)20-3/h4,12H,1,5-8H2,2-3H3/t12-,15+/m0/s1
InChIKeyRNXMMLRBDYQNMB-SWLSCSKDSA-N
MW294.30 g/mol
LogP1.10
Rot. Bonds5

About dimethyl (1R,5R)-1-but-3-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate

dimethyl (1R,5R)-1-but-3-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate (PubChem CID 10447147) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is dimethyl (1R,5R)-1-but-3-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5R)-1-but-3-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
PubChem CID10447147
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Namedimethyl (1R,5R)-1-but-3-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
SMILESC=CCC[C@]12CCC(=O)[C@H](O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C15H18O6/c1-4-5-7-15-8-6-9(16)12(21-15)10(13(17)19-2)11(15)14(18)20-3/h4,12H,1,5-8H2,2-3H3/t12-,15+/m0/s1
InChIKeyRNXMMLRBDYQNMB-SWLSCSKDSA-N
XLogP1.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (1R,5R)-1-but-3-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

13-Epi-Scabrolide C
CID 11078957
methyl (1S,5R,7E,11E,14R)-10-butan-2-yloxy-7-methyl-3,9-dioxo-14-prop-1-en-2-yl-4,16-dioxatricyclo[10.3.1.12,5]heptadeca-2(17),7,11-triene-11-carboxylate
CID 44445630
Scabrolide C
CID 21603541
(1S,3R,9S,13S)-1-Methyl-9-(1-methylethenyl)-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione
CID 21635775
Norcembrene 5
CID 21725162
Norcembrenolide
CID 101036106
methyl (1S,5R,7R,10S,11E,14R)-7-methyl-3,9-dioxo-14-prop-1-en-2-yl-4,16,17-trioxatetracyclo[10.3.1.12,5.17,10]octadeca-2(18),11-diene-11-carboxylate
CID 23625707
(1S,3R,9S,13R)-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione
CID 10688011
Gyrosanolide E
CID 46888448
methyl (1S,5E,8S,12S)-1-methyl-3,10,13-trioxo-8-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate
CID 46888489
sinumerolide A
CID 60155828
(4R,7S,10E,13S)-7-ethoxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-3,6,9,15-tetrone
CID 10738169

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,5R)-1-but-3-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
The IUPAC name of dimethyl (1R,5R)-1-but-3-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate (CID 10447147) is dimethyl (1R,5R)-1-but-3-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5R)-1-but-3-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
The canonical SMILES for dimethyl (1R,5R)-1-but-3-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate is C=CCC[C@]12CCC(=O)[C@H](O1)C(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of dimethyl (1R,5R)-1-but-3-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
The InChIKey is RNXMMLRBDYQNMB-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H18O6/c1-4-5-7-15-8-6-9(16)12(21-15)10(13(17)19-2)11(15)14(18)20-3/h4,12H,1,5-8H2,2-3H3/t12-,15+/m0/s1.
What are the key properties of dimethyl (1R,5R)-1-but-3-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
dimethyl (1R,5R)-1-but-3-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate has a molecular weight of 294.30 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5R)-1-but-3-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate is sourced from PubChem (CID 10447147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).