ethyl 2-[(2S,6R)-4,6-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-yl]acetate

C15H26O3 — CID 71478134

IUPACethyl 2-[(2S,6R)-4,6-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-yl]acetate
SMILESCCOC(=O)C[C@]1(C)C=C(C)C[C@H](CC(C)C)O1
InChIInChI=1S/C15H26O3/c1-6-17-14(16)10-15(5)9-12(4)8-13(18-15)7-11(2)3/h9,11,13H,6-8,10H2,1-5H3/t13-,15-/m0/s1
InChIKeyJQBHTKSNRQCYER-ZFWWWQNUSA-N
MW254.37 g/mol
LogP3.48
Rot. Bonds5

About ethyl 2-[(2S,6R)-4,6-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-yl]acetate

ethyl 2-[(2S,6R)-4,6-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-yl]acetate (PubChem CID 71478134) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is ethyl 2-[(2S,6R)-4,6-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,6R)-4,6-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-yl]acetate
PubChem CID71478134
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Nameethyl 2-[(2S,6R)-4,6-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-yl]acetate
SMILESCCOC(=O)C[C@]1(C)C=C(C)C[C@H](CC(C)C)O1
InChIInChI=1S/C15H26O3/c1-6-17-14(16)10-15(5)9-12(4)8-13(18-15)7-11(2)3/h9,11,13H,6-8,10H2,1-5H3/t13-,15-/m0/s1
InChIKeyJQBHTKSNRQCYER-ZFWWWQNUSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2-[(2S,6R)-4,6-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-yl]acetate?
The IUPAC name of ethyl 2-[(2S,6R)-4,6-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-yl]acetate (CID 71478134) is ethyl 2-[(2S,6R)-4,6-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,6R)-4,6-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,6R)-4,6-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-yl]acetate is CCOC(=O)C[C@]1(C)C=C(C)C[C@H](CC(C)C)O1.
What is the InChIKey of ethyl 2-[(2S,6R)-4,6-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-yl]acetate?
The InChIKey is JQBHTKSNRQCYER-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H26O3/c1-6-17-14(16)10-15(5)9-12(4)8-13(18-15)7-11(2)3/h9,11,13H,6-8,10H2,1-5H3/t13-,15-/m0/s1.
What are the key properties of ethyl 2-[(2S,6R)-4,6-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-yl]acetate?
ethyl 2-[(2S,6R)-4,6-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-yl]acetate has a molecular weight of 254.37 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,6R)-4,6-dimethyl-2-(2-methylpropyl)-2,3-dihydropyran-6-yl]acetate is sourced from PubChem (CID 71478134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).