(3aS,4R,6aR)-4-[3-(1,3-dioxan-2-yl)propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan

C13H22O4 — CID 134948075

IUPAC(3aS,4R,6aR)-4-[3-(1,3-dioxan-2-yl)propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan
SMILESC1COC(CCC[C@H]2CO[C@H]3OCC[C@@H]23)OC1
InChIInChI=1S/C13H22O4/c1(4-12-14-6-2-7-15-12)3-10-9-17-13-11(10)5-8-16-13/h10-13H,1-9H2/t10-,11-,13+/m0/s1
InChIKeyCDZSVJUNTHISMU-GMXVVIOVSA-N
MW242.31 g/mol
LogP1.93
Rot. Bonds4

About (3aS,4R,6aR)-4-[3-(1,3-dioxan-2-yl)propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan

(3aS,4R,6aR)-4-[3-(1,3-dioxan-2-yl)propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan (PubChem CID 134948075) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (3aS,4R,6aR)-4-[3-(1,3-dioxan-2-yl)propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan.

Molecular Properties

Compound Name(3aS,4R,6aR)-4-[3-(1,3-dioxan-2-yl)propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan
PubChem CID134948075
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(3aS,4R,6aR)-4-[3-(1,3-dioxan-2-yl)propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan
SMILESC1COC(CCC[C@H]2CO[C@H]3OCC[C@@H]23)OC1
InChIInChI=1S/C13H22O4/c1(4-12-14-6-2-7-15-12)3-10-9-17-13-11(10)5-8-16-13/h10-13H,1-9H2/t10-,11-,13+/m0/s1
InChIKeyCDZSVJUNTHISMU-GMXVVIOVSA-N
XLogP1.93
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-4-[3-(1,3-dioxan-2-yl)propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan?
The IUPAC name of (3aS,4R,6aR)-4-[3-(1,3-dioxan-2-yl)propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan (CID 134948075) is (3aS,4R,6aR)-4-[3-(1,3-dioxan-2-yl)propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan.
What is the SMILES notation for (3aS,4R,6aR)-4-[3-(1,3-dioxan-2-yl)propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan?
The canonical SMILES for (3aS,4R,6aR)-4-[3-(1,3-dioxan-2-yl)propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan is C1COC(CCC[C@H]2CO[C@H]3OCC[C@@H]23)OC1.
What is the InChIKey of (3aS,4R,6aR)-4-[3-(1,3-dioxan-2-yl)propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan?
The InChIKey is CDZSVJUNTHISMU-GMXVVIOVSA-N. The full InChI is InChI=1S/C13H22O4/c1(4-12-14-6-2-7-15-12)3-10-9-17-13-11(10)5-8-16-13/h10-13H,1-9H2/t10-,11-,13+/m0/s1.
What are the key properties of (3aS,4R,6aR)-4-[3-(1,3-dioxan-2-yl)propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan?
(3aS,4R,6aR)-4-[3-(1,3-dioxan-2-yl)propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan has a molecular weight of 242.31 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-4-[3-(1,3-dioxan-2-yl)propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan is sourced from PubChem (CID 134948075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).