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

C11H14O3 — CID 88566829

IUPAC(2R,3aS,5S,7aS)-2-ethynyl-5-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde
SMILESC#C[C@H]1C[C@]2(C=O)O[C@@H](C)CC[C@@H]2O1
InChIInChI=1S/C11H14O3/c1-3-9-6-11(7-12)10(13-9)5-4-8(2)14-11/h1,7-10H,4-6H2,2H3/t8-,9-,10-,11+/m0/s1
InChIKeyGXWQBOGZVFHTIK-XWLWVQCSSA-N
MW194.23 g/mol
LogP0.91
Rot. Bonds1

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

(2R,3aS,5S,7aS)-2-ethynyl-5-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde (PubChem CID 88566829) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (2R,3aS,5S,7aS)-2-ethynyl-5-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde.

Molecular Properties

Compound Name(2R,3aS,5S,7aS)-2-ethynyl-5-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde
PubChem CID88566829
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(2R,3aS,5S,7aS)-2-ethynyl-5-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde
SMILESC#C[C@H]1C[C@]2(C=O)O[C@@H](C)CC[C@@H]2O1
InChIInChI=1S/C11H14O3/c1-3-9-6-11(7-12)10(13-9)5-4-8(2)14-11/h1,7-10H,4-6H2,2H3/t8-,9-,10-,11+/m0/s1
InChIKeyGXWQBOGZVFHTIK-XWLWVQCSSA-N
XLogP0.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,5S,7aS)-2-ethynyl-5-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde?
The IUPAC name of (2R,3aS,5S,7aS)-2-ethynyl-5-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde (CID 88566829) is (2R,3aS,5S,7aS)-2-ethynyl-5-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde.
What is the SMILES notation for (2R,3aS,5S,7aS)-2-ethynyl-5-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde?
The canonical SMILES for (2R,3aS,5S,7aS)-2-ethynyl-5-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde is C#C[C@H]1C[C@]2(C=O)O[C@@H](C)CC[C@@H]2O1.
What is the InChIKey of (2R,3aS,5S,7aS)-2-ethynyl-5-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde?
The InChIKey is GXWQBOGZVFHTIK-XWLWVQCSSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-9-6-11(7-12)10(13-9)5-4-8(2)14-11/h1,7-10H,4-6H2,2H3/t8-,9-,10-,11+/m0/s1.
What are the key properties of (2R,3aS,5S,7aS)-2-ethynyl-5-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde?
(2R,3aS,5S,7aS)-2-ethynyl-5-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde has a molecular weight of 194.23 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,5S,7aS)-2-ethynyl-5-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde is sourced from PubChem (CID 88566829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).