[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-prop-2-enyloxan-3-yl] acetate

C14H24O3 — CID 90365492

IUPAC[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-prop-2-enyloxan-3-yl] acetate
SMILESC=CC[C@H]1O[C@H](CC)[C@@H](C)[C@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C14H24O3/c1-6-8-13-14(16-11(5)15)10(4)9(3)12(7-2)17-13/h6,9-10,12-14H,1,7-8H2,2-5H3/t9-,10-,12+,13+,14-/m0/s1
InChIKeyKENPVSUINAFUPC-YRASXDPISA-N
MW240.34 g/mol
LogP2.94
Rot. Bonds4

About [(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-prop-2-enyloxan-3-yl] acetate

[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-prop-2-enyloxan-3-yl] acetate (PubChem CID 90365492) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-prop-2-enyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-prop-2-enyloxan-3-yl] acetate
PubChem CID90365492
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-prop-2-enyloxan-3-yl] acetate
SMILESC=CC[C@H]1O[C@H](CC)[C@@H](C)[C@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C14H24O3/c1-6-8-13-14(16-11(5)15)10(4)9(3)12(7-2)17-13/h6,9-10,12-14H,1,7-8H2,2-5H3/t9-,10-,12+,13+,14-/m0/s1
InChIKeyKENPVSUINAFUPC-YRASXDPISA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.94
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 [(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-prop-2-enyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-prop-2-enyloxan-3-yl] acetate (CID 90365492) is [(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-prop-2-enyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-prop-2-enyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-prop-2-enyloxan-3-yl] acetate is C=CC[C@H]1O[C@H](CC)[C@@H](C)[C@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-prop-2-enyloxan-3-yl] acetate?
The InChIKey is KENPVSUINAFUPC-YRASXDPISA-N. The full InChI is InChI=1S/C14H24O3/c1-6-8-13-14(16-11(5)15)10(4)9(3)12(7-2)17-13/h6,9-10,12-14H,1,7-8H2,2-5H3/t9-,10-,12+,13+,14-/m0/s1.
What are the key properties of [(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-prop-2-enyloxan-3-yl] acetate?
[(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-prop-2-enyloxan-3-yl] acetate has a molecular weight of 240.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-prop-2-enyloxan-3-yl] acetate is sourced from PubChem (CID 90365492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).