2-hydroxyethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate

C16H18O6 — CID 146682239

IUPAC2-hydroxyethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate
SMILESCC(C)[C@@]1(C(=O)OCCO)OC(=O)/C(=C/c2ccccc2)O1
InChIInChI=1S/C16H18O6/c1-11(2)16(15(19)20-9-8-17)21-13(14(18)22-16)10-12-6-4-3-5-7-12/h3-7,10-11,17H,8-9H2,1-2H3/b13-10-/t16-/m0/s1
InChIKeyHKOOHRWDJKETEJ-DDKJEQMHSA-N
MW306.31 g/mol
LogP1.49
Rot. Bonds5

About 2-hydroxyethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate

2-hydroxyethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate (PubChem CID 146682239) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-hydroxyethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate
PubChem CID146682239
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name2-hydroxyethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate
SMILESCC(C)[C@@]1(C(=O)OCCO)OC(=O)/C(=C/c2ccccc2)O1
InChIInChI=1S/C16H18O6/c1-11(2)16(15(19)20-9-8-17)21-13(14(18)22-16)10-12-6-4-3-5-7-12/h3-7,10-11,17H,8-9H2,1-2H3/b13-10-/t16-/m0/s1
InChIKeyHKOOHRWDJKETEJ-DDKJEQMHSA-N
XLogP1.49
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate?
The IUPAC name of 2-hydroxyethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate (CID 146682239) is 2-hydroxyethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate is CC(C)[C@@]1(C(=O)OCCO)OC(=O)/C(=C/c2ccccc2)O1.
What is the InChIKey of 2-hydroxyethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate?
The InChIKey is HKOOHRWDJKETEJ-DDKJEQMHSA-N. The full InChI is InChI=1S/C16H18O6/c1-11(2)16(15(19)20-9-8-17)21-13(14(18)22-16)10-12-6-4-3-5-7-12/h3-7,10-11,17H,8-9H2,1-2H3/b13-10-/t16-/m0/s1.
What are the key properties of 2-hydroxyethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate?
2-hydroxyethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate has a molecular weight of 306.31 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (2S,4Z)-4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate is sourced from PubChem (CID 146682239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).