ethyl (2R,3S,5S,6S)-2-ethyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate

C17H30O3 — CID 57338518

IUPACethyl (2R,3S,5S,6S)-2-ethyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate
SMILESC=C(C)[C@@H]1C[C@H](C(=O)OCC)[C@@H](CC)O[C@H]1CC(C)C
InChIInChI=1S/C17H30O3/c1-7-15-14(17(18)19-8-2)10-13(12(5)6)16(20-15)9-11(3)4/h11,13-16H,5,7-10H2,1-4,6H3/t13-,14-,15+,16-/m0/s1
InChIKeyFCGDNOWDBUXSST-JONQDZQNSA-N
MW282.42 g/mol
LogP3.97
Rot. Bonds6

About ethyl (2R,3S,5S,6S)-2-ethyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate

ethyl (2R,3S,5S,6S)-2-ethyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate (PubChem CID 57338518) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is ethyl (2R,3S,5S,6S)-2-ethyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,5S,6S)-2-ethyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate
PubChem CID57338518
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Nameethyl (2R,3S,5S,6S)-2-ethyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate
SMILESC=C(C)[C@@H]1C[C@H](C(=O)OCC)[C@@H](CC)O[C@H]1CC(C)C
InChIInChI=1S/C17H30O3/c1-7-15-14(17(18)19-8-2)10-13(12(5)6)16(20-15)9-11(3)4/h11,13-16H,5,7-10H2,1-4,6H3/t13-,14-,15+,16-/m0/s1
InChIKeyFCGDNOWDBUXSST-JONQDZQNSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.97
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 (2R,3S,5S,6S)-2-ethyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate?
The IUPAC name of ethyl (2R,3S,5S,6S)-2-ethyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate (CID 57338518) is ethyl (2R,3S,5S,6S)-2-ethyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S,5S,6S)-2-ethyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate?
The canonical SMILES for ethyl (2R,3S,5S,6S)-2-ethyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate is C=C(C)[C@@H]1C[C@H](C(=O)OCC)[C@@H](CC)O[C@H]1CC(C)C.
What is the InChIKey of ethyl (2R,3S,5S,6S)-2-ethyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate?
The InChIKey is FCGDNOWDBUXSST-JONQDZQNSA-N. The full InChI is InChI=1S/C17H30O3/c1-7-15-14(17(18)19-8-2)10-13(12(5)6)16(20-15)9-11(3)4/h11,13-16H,5,7-10H2,1-4,6H3/t13-,14-,15+,16-/m0/s1.
What are the key properties of ethyl (2R,3S,5S,6S)-2-ethyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate?
ethyl (2R,3S,5S,6S)-2-ethyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate has a molecular weight of 282.42 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,5S,6S)-2-ethyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate is sourced from PubChem (CID 57338518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).