[6-(3,5-dimethylphenyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate

C20H26O7 — CID 16759116

IUPAC[6-(3,5-dimethylphenyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate
SMILESCCOC(=O)OCC1OC(c2cc(C)cc(C)c2)C=CC1OC(=O)OCC
InChIInChI=1S/C20H26O7/c1-5-23-19(21)25-12-18-17(27-20(22)24-6-2)8-7-16(26-18)15-10-13(3)9-14(4)11-15/h7-11,16-18H,5-6,12H2,1-4H3
InChIKeyMTNRXWGXIGXDEC-UHFFFAOYSA-N
MW378.42 g/mol
LogP4.01
Rot. Bonds6

About [6-(3,5-dimethylphenyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate

[6-(3,5-dimethylphenyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate (PubChem CID 16759116) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is [6-(3,5-dimethylphenyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate.

Molecular Properties

Compound Name[6-(3,5-dimethylphenyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate
PubChem CID16759116
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name[6-(3,5-dimethylphenyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate
SMILESCCOC(=O)OCC1OC(c2cc(C)cc(C)c2)C=CC1OC(=O)OCC
InChIInChI=1S/C20H26O7/c1-5-23-19(21)25-12-18-17(27-20(22)24-6-2)8-7-16(26-18)15-10-13(3)9-14(4)11-15/h7-11,16-18H,5-6,12H2,1-4H3
InChIKeyMTNRXWGXIGXDEC-UHFFFAOYSA-N
XLogP4.01
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.01
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 [6-(3,5-dimethylphenyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate?
The IUPAC name of [6-(3,5-dimethylphenyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate (CID 16759116) is [6-(3,5-dimethylphenyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate.
What is the SMILES notation for [6-(3,5-dimethylphenyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate?
The canonical SMILES for [6-(3,5-dimethylphenyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate is CCOC(=O)OCC1OC(c2cc(C)cc(C)c2)C=CC1OC(=O)OCC.
What is the InChIKey of [6-(3,5-dimethylphenyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate?
The InChIKey is MTNRXWGXIGXDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7/c1-5-23-19(21)25-12-18-17(27-20(22)24-6-2)8-7-16(26-18)15-10-13(3)9-14(4)11-15/h7-11,16-18H,5-6,12H2,1-4H3.
What are the key properties of [6-(3,5-dimethylphenyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate?
[6-(3,5-dimethylphenyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate has a molecular weight of 378.42 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,5-dimethylphenyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate is sourced from PubChem (CID 16759116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).