[2-(ethoxycarbonyloxymethyl)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate

C18H22O7 — CID 16759103

IUPAC[2-(ethoxycarbonyloxymethyl)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
SMILESCCOC(=O)OCC1OC(c2ccccc2)C=CC1OC(=O)OCC
InChIInChI=1S/C18H22O7/c1-3-21-17(19)23-12-16-15(25-18(20)22-4-2)11-10-14(24-16)13-8-6-5-7-9-13/h5-11,14-16H,3-4,12H2,1-2H3
InChIKeyNPGAEJRNYJYPMA-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.40
Rot. Bonds6

About [2-(ethoxycarbonyloxymethyl)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate

[2-(ethoxycarbonyloxymethyl)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate (PubChem CID 16759103) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is [2-(ethoxycarbonyloxymethyl)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[2-(ethoxycarbonyloxymethyl)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
PubChem CID16759103
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name[2-(ethoxycarbonyloxymethyl)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
SMILESCCOC(=O)OCC1OC(c2ccccc2)C=CC1OC(=O)OCC
InChIInChI=1S/C18H22O7/c1-3-21-17(19)23-12-16-15(25-18(20)22-4-2)11-10-14(24-16)13-8-6-5-7-9-13/h5-11,14-16H,3-4,12H2,1-2H3
InChIKeyNPGAEJRNYJYPMA-UHFFFAOYSA-N
XLogP3.40
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonyloxymethyl)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate?
The IUPAC name of [2-(ethoxycarbonyloxymethyl)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate (CID 16759103) is [2-(ethoxycarbonyloxymethyl)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate.
What is the SMILES notation for [2-(ethoxycarbonyloxymethyl)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate?
The canonical SMILES for [2-(ethoxycarbonyloxymethyl)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate is CCOC(=O)OCC1OC(c2ccccc2)C=CC1OC(=O)OCC.
What is the InChIKey of [2-(ethoxycarbonyloxymethyl)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate?
The InChIKey is NPGAEJRNYJYPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O7/c1-3-21-17(19)23-12-16-15(25-18(20)22-4-2)11-10-14(24-16)13-8-6-5-7-9-13/h5-11,14-16H,3-4,12H2,1-2H3.
What are the key properties of [2-(ethoxycarbonyloxymethyl)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate?
[2-(ethoxycarbonyloxymethyl)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate has a molecular weight of 350.37 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonyloxymethyl)-6-phenyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate is sourced from PubChem (CID 16759103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).