2-[(2R,3aS,5R,7aS)-3a-formyl-2-(4-hydroxybut-1-ynyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid

C14H18O6 — CID 135242591

IUPAC2-[(2R,3aS,5R,7aS)-3a-formyl-2-(4-hydroxybut-1-ynyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid
SMILESO=C[C@]12C[C@H](C#CCCO)O[C@H]1CC[C@H](CC(=O)O)O2
InChIInChI=1S/C14H18O6/c15-6-2-1-3-11-8-14(9-16)12(19-11)5-4-10(20-14)7-13(17)18/h9-12,15H,2,4-8H2,(H,17,18)/t10-,11+,12+,14-/m1/s1
InChIKeyVGTGEOBADQYSCR-OWTLIXCDSA-N
MW282.29 g/mol
LogP0.12
Rot. Bonds4

About 2-[(2R,3aS,5R,7aS)-3a-formyl-2-(4-hydroxybut-1-ynyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid

2-[(2R,3aS,5R,7aS)-3a-formyl-2-(4-hydroxybut-1-ynyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid (PubChem CID 135242591) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-[(2R,3aS,5R,7aS)-3a-formyl-2-(4-hydroxybut-1-ynyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3aS,5R,7aS)-3a-formyl-2-(4-hydroxybut-1-ynyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid
PubChem CID135242591
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name2-[(2R,3aS,5R,7aS)-3a-formyl-2-(4-hydroxybut-1-ynyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid
SMILESO=C[C@]12C[C@H](C#CCCO)O[C@H]1CC[C@H](CC(=O)O)O2
InChIInChI=1S/C14H18O6/c15-6-2-1-3-11-8-14(9-16)12(19-11)5-4-10(20-14)7-13(17)18/h9-12,15H,2,4-8H2,(H,17,18)/t10-,11+,12+,14-/m1/s1
InChIKeyVGTGEOBADQYSCR-OWTLIXCDSA-N
XLogP0.12
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(2R,3aS,5R,7aS)-3a-formyl-2-(4-hydroxybut-1-ynyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid?
The IUPAC name of 2-[(2R,3aS,5R,7aS)-3a-formyl-2-(4-hydroxybut-1-ynyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid (CID 135242591) is 2-[(2R,3aS,5R,7aS)-3a-formyl-2-(4-hydroxybut-1-ynyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3aS,5R,7aS)-3a-formyl-2-(4-hydroxybut-1-ynyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid?
The canonical SMILES for 2-[(2R,3aS,5R,7aS)-3a-formyl-2-(4-hydroxybut-1-ynyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid is O=C[C@]12C[C@H](C#CCCO)O[C@H]1CC[C@H](CC(=O)O)O2.
What is the InChIKey of 2-[(2R,3aS,5R,7aS)-3a-formyl-2-(4-hydroxybut-1-ynyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid?
The InChIKey is VGTGEOBADQYSCR-OWTLIXCDSA-N. The full InChI is InChI=1S/C14H18O6/c15-6-2-1-3-11-8-14(9-16)12(19-11)5-4-10(20-14)7-13(17)18/h9-12,15H,2,4-8H2,(H,17,18)/t10-,11+,12+,14-/m1/s1.
What are the key properties of 2-[(2R,3aS,5R,7aS)-3a-formyl-2-(4-hydroxybut-1-ynyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid?
2-[(2R,3aS,5R,7aS)-3a-formyl-2-(4-hydroxybut-1-ynyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid has a molecular weight of 282.29 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3aS,5R,7aS)-3a-formyl-2-(4-hydroxybut-1-ynyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid is sourced from PubChem (CID 135242591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).