1-[[(3aR,6aR)-6-(2-methylbutan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-methylbutan-2-one

C16H28O5 — CID 158127104

IUPAC1-[[(3aR,6aR)-6-(2-methylbutan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-methylbutan-2-one
SMILESCCC(C)(C)OC1CO[C@@H]2C(OCC(=O)C(C)C)CO[C@H]12
InChIInChI=1S/C16H28O5/c1-6-16(4,5)21-13-9-20-14-12(8-19-15(13)14)18-7-11(17)10(2)3/h10,12-15H,6-9H2,1-5H3/t12?,13?,14-,15-/m1/s1
InChIKeyFSHXOFLBEFQIIL-NEXFUWMNSA-N
MW300.39 g/mol
LogP1.97
Rot. Bonds7

About 1-[[(3aR,6aR)-6-(2-methylbutan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-methylbutan-2-one

1-[[(3aR,6aR)-6-(2-methylbutan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-methylbutan-2-one (PubChem CID 158127104) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-[[(3aR,6aR)-6-(2-methylbutan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[[(3aR,6aR)-6-(2-methylbutan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-methylbutan-2-one
PubChem CID158127104
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name1-[[(3aR,6aR)-6-(2-methylbutan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-methylbutan-2-one
SMILESCCC(C)(C)OC1CO[C@@H]2C(OCC(=O)C(C)C)CO[C@H]12
InChIInChI=1S/C16H28O5/c1-6-16(4,5)21-13-9-20-14-12(8-19-15(13)14)18-7-11(17)10(2)3/h10,12-15H,6-9H2,1-5H3/t12?,13?,14-,15-/m1/s1
InChIKeyFSHXOFLBEFQIIL-NEXFUWMNSA-N
XLogP1.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[(3aR,6aR)-6-(2-methylbutan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-methylbutan-2-one with MolForge

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Related Compounds

1-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,3-dimethylbutan-2-one
CID 169281472
(3R,3aR,6R,6aS)-3,6-diethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 163360489
(3S,3aR,6S,6aR)-3,6-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 139315398
methyl 2-[[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
CID 11883252
(3R,3aR,6S,6aR)-6-[(2-methylpropan-2-yl)oxy]-3-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 139315328
(3-propanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 2-methylpropanoate
CID 118047556
2-methylbutan-2-yl 2-methyl-3-(oxiran-2-yl)propanoate
CID 155484065
1-O-[3-[4-(2-ethyl-2-methylbutanoyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[6-[4-[[6-(3-methylpentan-3-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzene-1,4-dicarboxylate
CID 123889345
[6-[2-(2-methylpropanoylamino)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropanoylamino)acetate
CID 118403221
[(3S,3aR,6S,6aR)-6-[2-(2-methylpropanoylamino)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(2-methylpropanoylamino)acetate
CID 118403222
[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate
CID 89182145
N-[6-(2-amino-2-oxoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-ethylbutanamide
CID 73132932

Frequently Asked Questions

What is the IUPAC name of 1-[[(3aR,6aR)-6-(2-methylbutan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-methylbutan-2-one?
The IUPAC name of 1-[[(3aR,6aR)-6-(2-methylbutan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-methylbutan-2-one (CID 158127104) is 1-[[(3aR,6aR)-6-(2-methylbutan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-methylbutan-2-one.
What is the SMILES notation for 1-[[(3aR,6aR)-6-(2-methylbutan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-methylbutan-2-one?
The canonical SMILES for 1-[[(3aR,6aR)-6-(2-methylbutan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-methylbutan-2-one is CCC(C)(C)OC1CO[C@@H]2C(OCC(=O)C(C)C)CO[C@H]12.
What is the InChIKey of 1-[[(3aR,6aR)-6-(2-methylbutan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-methylbutan-2-one?
The InChIKey is FSHXOFLBEFQIIL-NEXFUWMNSA-N. The full InChI is InChI=1S/C16H28O5/c1-6-16(4,5)21-13-9-20-14-12(8-19-15(13)14)18-7-11(17)10(2)3/h10,12-15H,6-9H2,1-5H3/t12?,13?,14-,15-/m1/s1.
What are the key properties of 1-[[(3aR,6aR)-6-(2-methylbutan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-methylbutan-2-one?
1-[[(3aR,6aR)-6-(2-methylbutan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-methylbutan-2-one has a molecular weight of 300.39 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3aR,6aR)-6-(2-methylbutan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-methylbutan-2-one is sourced from PubChem (CID 158127104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).