(3R,3aR,6R,6aR)-3,6-bis(prop-2-ynoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

C12H14O4 — CID 118862589

IUPAC(3R,3aR,6R,6aR)-3,6-bis(prop-2-ynoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESC#CCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCC#C
InChIInChI=1S/C12H14O4/c1-3-5-13-9-7-15-12-10(14-6-4-2)8-16-11(9)12/h1-2,9-12H,5-8H2/t9-,10-,11-,12-/m1/s1
InChIKeyHTWWBASHKVHAFG-DDHJBXDOSA-N
MW222.24 g/mol
LogP-0.18
Rot. Bonds4

About (3R,3aR,6R,6aR)-3,6-bis(prop-2-ynoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

(3R,3aR,6R,6aR)-3,6-bis(prop-2-ynoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (PubChem CID 118862589) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-3,6-bis(prop-2-ynoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.

Molecular Properties

Compound Name(3R,3aR,6R,6aR)-3,6-bis(prop-2-ynoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
PubChem CID118862589
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(3R,3aR,6R,6aR)-3,6-bis(prop-2-ynoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESC#CCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCC#C
InChIInChI=1S/C12H14O4/c1-3-5-13-9-7-15-12-10(14-6-4-2)8-16-11(9)12/h1-2,9-12H,5-8H2/t9-,10-,11-,12-/m1/s1
InChIKeyHTWWBASHKVHAFG-DDHJBXDOSA-N
XLogP-0.18
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-3,6-bis(prop-2-ynoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The IUPAC name of (3R,3aR,6R,6aR)-3,6-bis(prop-2-ynoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (CID 118862589) is (3R,3aR,6R,6aR)-3,6-bis(prop-2-ynoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.
What is the SMILES notation for (3R,3aR,6R,6aR)-3,6-bis(prop-2-ynoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The canonical SMILES for (3R,3aR,6R,6aR)-3,6-bis(prop-2-ynoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is C#CCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCC#C.
What is the InChIKey of (3R,3aR,6R,6aR)-3,6-bis(prop-2-ynoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The InChIKey is HTWWBASHKVHAFG-DDHJBXDOSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-5-13-9-7-15-12-10(14-6-4-2)8-16-11(9)12/h1-2,9-12H,5-8H2/t9-,10-,11-,12-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-3,6-bis(prop-2-ynoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
(3R,3aR,6R,6aR)-3,6-bis(prop-2-ynoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan has a molecular weight of 222.24 g/mol, XLogP of -0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-3,6-bis(prop-2-ynoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is sourced from PubChem (CID 118862589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).