bis(2-prop-1-en-2-ylpyran-2-yl) carbonate

C17H18O5 — CID 22267032

IUPACbis(2-prop-1-en-2-ylpyran-2-yl) carbonate
SMILESC=C(C)C1(OC(=O)OC2(C(=C)C)C=CC=CO2)C=CC=CO1
InChIInChI=1S/C17H18O5/c1-13(2)16(9-5-7-11-19-16)21-15(18)22-17(14(3)4)10-6-8-12-20-17/h5-12H,1,3H2,2,4H3
InChIKeyVRUCXCDHEOVMJN-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.88
Rot. Bonds4

About bis(2-prop-1-en-2-ylpyran-2-yl) carbonate

bis(2-prop-1-en-2-ylpyran-2-yl) carbonate (PubChem CID 22267032) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is bis(2-prop-1-en-2-ylpyran-2-yl) carbonate.

Molecular Properties

Compound Namebis(2-prop-1-en-2-ylpyran-2-yl) carbonate
PubChem CID22267032
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Namebis(2-prop-1-en-2-ylpyran-2-yl) carbonate
SMILESC=C(C)C1(OC(=O)OC2(C(=C)C)C=CC=CO2)C=CC=CO1
InChIInChI=1S/C17H18O5/c1-13(2)16(9-5-7-11-19-16)21-15(18)22-17(14(3)4)10-6-8-12-20-17/h5-12H,1,3H2,2,4H3
InChIKeyVRUCXCDHEOVMJN-UHFFFAOYSA-N
XLogP3.88
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 bis(2-prop-1-en-2-ylpyran-2-yl) carbonate?
The IUPAC name of bis(2-prop-1-en-2-ylpyran-2-yl) carbonate (CID 22267032) is bis(2-prop-1-en-2-ylpyran-2-yl) carbonate.
What is the SMILES notation for bis(2-prop-1-en-2-ylpyran-2-yl) carbonate?
The canonical SMILES for bis(2-prop-1-en-2-ylpyran-2-yl) carbonate is C=C(C)C1(OC(=O)OC2(C(=C)C)C=CC=CO2)C=CC=CO1.
What is the InChIKey of bis(2-prop-1-en-2-ylpyran-2-yl) carbonate?
The InChIKey is VRUCXCDHEOVMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-13(2)16(9-5-7-11-19-16)21-15(18)22-17(14(3)4)10-6-8-12-20-17/h5-12H,1,3H2,2,4H3.
What are the key properties of bis(2-prop-1-en-2-ylpyran-2-yl) carbonate?
bis(2-prop-1-en-2-ylpyran-2-yl) carbonate has a molecular weight of 302.33 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-prop-1-en-2-ylpyran-2-yl) carbonate is sourced from PubChem (CID 22267032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).