(2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde;ethanol

C15H24O4 — CID 90721191

IUPAC(2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde;ethanol
SMILESC#C[C@H]1C[C@]2(C=O)O[C@@H](CCC)CC[C@@H]2O1.CCO
InChIInChI=1S/C13H18O3.C2H6O/c1-3-5-11-6-7-12-13(9-14,16-11)8-10(4-2)15-12;1-2-3/h2,9-12H,3,5-8H2,1H3;3H,2H2,1H3/t10-,11-,12-,13+;/m0./s1
InChIKeyIWNACSDJZAVPMK-GTCOWVEHSA-N
MW268.35 g/mol
LogP1.69
Rot. Bonds3

About (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde;ethanol

(2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde;ethanol (PubChem CID 90721191) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde;ethanol.

Molecular Properties

Compound Name(2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde;ethanol
PubChem CID90721191
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde;ethanol
SMILESC#C[C@H]1C[C@]2(C=O)O[C@@H](CCC)CC[C@@H]2O1.CCO
InChIInChI=1S/C13H18O3.C2H6O/c1-3-5-11-6-7-12-13(9-14,16-11)8-10(4-2)15-12;1-2-3/h2,9-12H,3,5-8H2,1H3;3H,2H2,1H3/t10-,11-,12-,13+;/m0./s1
InChIKeyIWNACSDJZAVPMK-GTCOWVEHSA-N
XLogP1.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde;ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde;ethanol?
The IUPAC name of (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde;ethanol (CID 90721191) is (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde;ethanol.
What is the SMILES notation for (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde;ethanol?
The canonical SMILES for (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde;ethanol is C#C[C@H]1C[C@]2(C=O)O[C@@H](CCC)CC[C@@H]2O1.CCO.
What is the InChIKey of (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde;ethanol?
The InChIKey is IWNACSDJZAVPMK-GTCOWVEHSA-N. The full InChI is InChI=1S/C13H18O3.C2H6O/c1-3-5-11-6-7-12-13(9-14,16-11)8-10(4-2)15-12;1-2-3/h2,9-12H,3,5-8H2,1H3;3H,2H2,1H3/t10-,11-,12-,13+;/m0./s1.
What are the key properties of (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde;ethanol?
(2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde;ethanol has a molecular weight of 268.35 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde;ethanol is sourced from PubChem (CID 90721191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).