(3S,3aR,6R,6aR)-3,6-di(butan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

C14H26O4 — CID 163360483

IUPAC(3S,3aR,6R,6aR)-3,6-di(butan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESCCC(C)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(C)CC
InChIInChI=1S/C14H26O4/c1-5-9(3)17-11-7-15-14-12(8-16-13(11)14)18-10(4)6-2/h9-14H,5-8H2,1-4H3/t9?,10?,11-,12+,13-,14-/m1/s1
InChIKeyXIOAGNIYYHMVMZ-CEVIQITJSA-N
MW258.36 g/mol
LogP2.15
Rot. Bonds6

About (3S,3aR,6R,6aR)-3,6-di(butan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

(3S,3aR,6R,6aR)-3,6-di(butan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (PubChem CID 163360483) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-3,6-di(butan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-3,6-di(butan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
PubChem CID163360483
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(3S,3aR,6R,6aR)-3,6-di(butan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESCCC(C)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(C)CC
InChIInChI=1S/C14H26O4/c1-5-9(3)17-11-7-15-14-12(8-16-13(11)14)18-10(4)6-2/h9-14H,5-8H2,1-4H3/t9?,10?,11-,12+,13-,14-/m1/s1
InChIKeyXIOAGNIYYHMVMZ-CEVIQITJSA-N
XLogP2.15
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-3,6-di(butan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The IUPAC name of (3S,3aR,6R,6aR)-3,6-di(butan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (CID 163360483) is (3S,3aR,6R,6aR)-3,6-di(butan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.
What is the SMILES notation for (3S,3aR,6R,6aR)-3,6-di(butan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The canonical SMILES for (3S,3aR,6R,6aR)-3,6-di(butan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is CCC(C)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(C)CC.
What is the InChIKey of (3S,3aR,6R,6aR)-3,6-di(butan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The InChIKey is XIOAGNIYYHMVMZ-CEVIQITJSA-N. The full InChI is InChI=1S/C14H26O4/c1-5-9(3)17-11-7-15-14-12(8-16-13(11)14)18-10(4)6-2/h9-14H,5-8H2,1-4H3/t9?,10?,11-,12+,13-,14-/m1/s1.
What are the key properties of (3S,3aR,6R,6aR)-3,6-di(butan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
(3S,3aR,6R,6aR)-3,6-di(butan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan has a molecular weight of 258.36 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-3,6-di(butan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is sourced from PubChem (CID 163360483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).