[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl] methyl carbonate;dimethyl 2-[1-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;dimethyl 2-[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;methane

C37H54O14 — CID 159618469

IUPAC[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl] methyl carbonate;dimethyl 2-[1-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;dimethyl 2-[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;methane
SMILESC.C=CC(C1=CCCCO1)C(C(=O)OC)C(=O)OC.COC(=O)C(C/C=C/C1=CCCCO1)C(=O)OC.COC(=O)OC/C=C/C1=CCCCO1
InChIInChI=1S/2C13H18O5.C10H14O4.CH4/c1-16-12(14)11(13(15)17-2)8-5-7-10-6-3-4-9-18-10;1-4-9(10-7-5-6-8-18-10)11(12(14)16-2)13(15)17-3;1-12-10(11)14-8-4-6-9-5-2-3-7-13-9;/h5-7,11H,3-4,8-9H2,1-2H3;4,7,9,11H,1,5-6,8H2,2-3H3;4-6H,2-3,7-8H2,1H3;1H4/b7-5+;;6-4+;
InChIKeyMNOYONDGCHLBJM-KPSKGCNZSA-N
MW722.83 g/mol
LogP5.69
Rot. Bonds13

About [(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl] methyl carbonate;dimethyl 2-[1-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;dimethyl 2-[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;methane

[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl] methyl carbonate;dimethyl 2-[1-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;dimethyl 2-[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;methane (PubChem CID 159618469) has the molecular formula C37H54O14 and a molecular weight of 722.83 g/mol. Its IUPAC name is [(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl] methyl carbonate;dimethyl 2-[1-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;dimethyl 2-[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;methane.

Molecular Properties

Compound Name[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl] methyl carbonate;dimethyl 2-[1-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;dimethyl 2-[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;methane
PubChem CID159618469
Molecular FormulaC37H54O14
Molecular Weight722.83 g/mol
Exact Mass722.35
IUPAC Name[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl] methyl carbonate;dimethyl 2-[1-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;dimethyl 2-[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;methane
SMILESC.C=CC(C1=CCCCO1)C(C(=O)OC)C(=O)OC.COC(=O)C(C/C=C/C1=CCCCO1)C(=O)OC.COC(=O)OC/C=C/C1=CCCCO1
InChIInChI=1S/2C13H18O5.C10H14O4.CH4/c1-16-12(14)11(13(15)17-2)8-5-7-10-6-3-4-9-18-10;1-4-9(10-7-5-6-8-18-10)11(12(14)16-2)13(15)17-3;1-12-10(11)14-8-4-6-9-5-2-3-7-13-9;/h5-7,11H,3-4,8-9H2,1-2H3;4,7,9,11H,1,5-6,8H2,2-3H3;4-6H,2-3,7-8H2,1H3;1H4/b7-5+;;6-4+;
InChIKeyMNOYONDGCHLBJM-KPSKGCNZSA-N
XLogP5.69
TPSA168.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.83
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl] methyl carbonate;dimethyl 2-[1-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;dimethyl 2-[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl] methyl carbonate;dimethyl 2-[1-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;dimethyl 2-[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;methane?
The IUPAC name of [(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl] methyl carbonate;dimethyl 2-[1-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;dimethyl 2-[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;methane (CID 159618469) is [(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl] methyl carbonate;dimethyl 2-[1-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;dimethyl 2-[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;methane.
What is the SMILES notation for [(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl] methyl carbonate;dimethyl 2-[1-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;dimethyl 2-[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;methane?
The canonical SMILES for [(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl] methyl carbonate;dimethyl 2-[1-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;dimethyl 2-[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;methane is C.C=CC(C1=CCCCO1)C(C(=O)OC)C(=O)OC.COC(=O)C(C/C=C/C1=CCCCO1)C(=O)OC.COC(=O)OC/C=C/C1=CCCCO1.
What is the InChIKey of [(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl] methyl carbonate;dimethyl 2-[1-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;dimethyl 2-[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;methane?
The InChIKey is MNOYONDGCHLBJM-KPSKGCNZSA-N. The full InChI is InChI=1S/2C13H18O5.C10H14O4.CH4/c1-16-12(14)11(13(15)17-2)8-5-7-10-6-3-4-9-18-10;1-4-9(10-7-5-6-8-18-10)11(12(14)16-2)13(15)17-3;1-12-10(11)14-8-4-6-9-5-2-3-7-13-9;/h5-7,11H,3-4,8-9H2,1-2H3;4,7,9,11H,1,5-6,8H2,2-3H3;4-6H,2-3,7-8H2,1H3;1H4/b7-5+;;6-4+;.
What are the key properties of [(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl] methyl carbonate;dimethyl 2-[1-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;dimethyl 2-[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;methane?
[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl] methyl carbonate;dimethyl 2-[1-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;dimethyl 2-[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;methane has a molecular weight of 722.83 g/mol, XLogP of 5.69, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl] methyl carbonate;dimethyl 2-[1-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;dimethyl 2-[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate;methane is sourced from PubChem (CID 159618469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).