[(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

C36H50O14 — CID 158827696

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
SMILESC=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/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/b7-5+;;6-4+
InChIKeyIWQMCZGNGTVTCZ-QEVDLKBPSA-N
MW706.78 g/mol
LogP5.05
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

[(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 (PubChem CID 158827696) has the molecular formula C36H50O14 and a molecular weight of 706.78 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.

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
PubChem CID158827696
Molecular FormulaC36H50O14
Molecular Weight706.78 g/mol
Exact Mass706.32
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
SMILESC=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/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/b7-5+;;6-4+
InChIKeyIWQMCZGNGTVTCZ-QEVDLKBPSA-N
XLogP5.05
TPSA168.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.78
LogP ≤ 55.05
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 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?
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 (CID 158827696) 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.
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?
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 is 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?
The InChIKey is IWQMCZGNGTVTCZ-QEVDLKBPSA-N. The full InChI is InChI=1S/2C13H18O5.C10H14O4/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/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?
[(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 has a molecular weight of 706.78 g/mol, XLogP of 5.05, 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 is sourced from PubChem (CID 158827696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).