[(1S,2R,3R,4R)-3-formyl-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentyl] acetate

C16H24O5 — CID 58991576

IUPAC[(1S,2R,3R,4R)-3-formyl-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentyl] acetate
SMILESC=CC[C@@H]1[C@@H](C=O)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O
InChIInChI=1S/C16H24O5/c1-3-6-12-13(10-17)15(9-14(12)20-11(2)18)21-16-7-4-5-8-19-16/h3,10,12-16H,1,4-9H2,2H3/t12-,13-,14+,15-,16?/m1/s1
InChIKeyFHLMIOUHNHYZIJ-IWQYDBTJSA-N
MW296.36 g/mol
LogP2.24
Rot. Bonds6

About [(1S,2R,3R,4R)-3-formyl-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentyl] acetate

[(1S,2R,3R,4R)-3-formyl-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentyl] acetate (PubChem CID 58991576) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is [(1S,2R,3R,4R)-3-formyl-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4R)-3-formyl-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentyl] acetate
PubChem CID58991576
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name[(1S,2R,3R,4R)-3-formyl-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentyl] acetate
SMILESC=CC[C@@H]1[C@@H](C=O)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O
InChIInChI=1S/C16H24O5/c1-3-6-12-13(10-17)15(9-14(12)20-11(2)18)21-16-7-4-5-8-19-16/h3,10,12-16H,1,4-9H2,2H3/t12-,13-,14+,15-,16?/m1/s1
InChIKeyFHLMIOUHNHYZIJ-IWQYDBTJSA-N
XLogP2.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R)-3-formyl-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentyl] acetate?
The IUPAC name of [(1S,2R,3R,4R)-3-formyl-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentyl] acetate (CID 58991576) is [(1S,2R,3R,4R)-3-formyl-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentyl] acetate.
What is the SMILES notation for [(1S,2R,3R,4R)-3-formyl-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentyl] acetate?
The canonical SMILES for [(1S,2R,3R,4R)-3-formyl-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentyl] acetate is C=CC[C@@H]1[C@@H](C=O)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,3R,4R)-3-formyl-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentyl] acetate?
The InChIKey is FHLMIOUHNHYZIJ-IWQYDBTJSA-N. The full InChI is InChI=1S/C16H24O5/c1-3-6-12-13(10-17)15(9-14(12)20-11(2)18)21-16-7-4-5-8-19-16/h3,10,12-16H,1,4-9H2,2H3/t12-,13-,14+,15-,16?/m1/s1.
What are the key properties of [(1S,2R,3R,4R)-3-formyl-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentyl] acetate?
[(1S,2R,3R,4R)-3-formyl-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentyl] acetate has a molecular weight of 296.36 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R)-3-formyl-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentyl] acetate is sourced from PubChem (CID 58991576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).