methyl (2R,4R)-4-prop-2-enyl-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate

C17H22O4 — CID 10541519

IUPACmethyl (2R,4R)-4-prop-2-enyl-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate
SMILESC=CC[C@]1(C(=O)OC)CO[C@@H](c2c(C)cc(C)cc2C)O1
InChIInChI=1S/C17H22O4/c1-6-7-17(16(18)19-5)10-20-15(21-17)14-12(3)8-11(2)9-13(14)4/h6,8-9,15H,1,7,10H2,2-5H3/t15-,17-/m1/s1
InChIKeyRVTWXWANTLMLRA-NVXWUHKLSA-N
MW290.36 g/mol
LogP3.15
Rot. Bonds4

About methyl (2R,4R)-4-prop-2-enyl-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate

methyl (2R,4R)-4-prop-2-enyl-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate (PubChem CID 10541519) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl (2R,4R)-4-prop-2-enyl-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-prop-2-enyl-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate
PubChem CID10541519
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namemethyl (2R,4R)-4-prop-2-enyl-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate
SMILESC=CC[C@]1(C(=O)OC)CO[C@@H](c2c(C)cc(C)cc2C)O1
InChIInChI=1S/C17H22O4/c1-6-7-17(16(18)19-5)10-20-15(21-17)14-12(3)8-11(2)9-13(14)4/h6,8-9,15H,1,7,10H2,2-5H3/t15-,17-/m1/s1
InChIKeyRVTWXWANTLMLRA-NVXWUHKLSA-N
XLogP3.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (2R,4R)-4-prop-2-enyl-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (2R,4R)-4-prop-2-enyl-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate (CID 10541519) is methyl (2R,4R)-4-prop-2-enyl-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (2R,4R)-4-prop-2-enyl-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (2R,4R)-4-prop-2-enyl-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate is C=CC[C@]1(C(=O)OC)CO[C@@H](c2c(C)cc(C)cc2C)O1.
What is the InChIKey of methyl (2R,4R)-4-prop-2-enyl-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate?
The InChIKey is RVTWXWANTLMLRA-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H22O4/c1-6-7-17(16(18)19-5)10-20-15(21-17)14-12(3)8-11(2)9-13(14)4/h6,8-9,15H,1,7,10H2,2-5H3/t15-,17-/m1/s1.
What are the key properties of methyl (2R,4R)-4-prop-2-enyl-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate?
methyl (2R,4R)-4-prop-2-enyl-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-prop-2-enyl-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 10541519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).