(3aS,5R,6aS)-5,6a-diethyl-5-(hydroxymethyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one

C11H18O4 — CID 11148586

IUPAC(3aS,5R,6aS)-5,6a-diethyl-5-(hydroxymethyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one
SMILESCC[C@]1(CO)C[C@]2(CC)OC(=O)C[C@@H]2O1
InChIInChI=1S/C11H18O4/c1-3-10(7-12)6-11(4-2)8(14-10)5-9(13)15-11/h8,12H,3-7H2,1-2H3/t8-,10+,11-/m0/s1
InChIKeyPOKONUOSIQORGH-GDPRMGEGSA-N
MW214.26 g/mol
LogP1.01
Rot. Bonds3

About (3aS,5R,6aS)-5,6a-diethyl-5-(hydroxymethyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one

(3aS,5R,6aS)-5,6a-diethyl-5-(hydroxymethyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one (PubChem CID 11148586) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3aS,5R,6aS)-5,6a-diethyl-5-(hydroxymethyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one.

Molecular Properties

Compound Name(3aS,5R,6aS)-5,6a-diethyl-5-(hydroxymethyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one
PubChem CID11148586
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(3aS,5R,6aS)-5,6a-diethyl-5-(hydroxymethyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one
SMILESCC[C@]1(CO)C[C@]2(CC)OC(=O)C[C@@H]2O1
InChIInChI=1S/C11H18O4/c1-3-10(7-12)6-11(4-2)8(14-10)5-9(13)15-11/h8,12H,3-7H2,1-2H3/t8-,10+,11-/m0/s1
InChIKeyPOKONUOSIQORGH-GDPRMGEGSA-N
XLogP1.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,5S)-3,5-diethyl-5-(hydroxymethyl)dioxolan-3-yl]methanol
CID 53310343
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CID 10560652
3,5,5-triethyl-3-methyloxolan-2-one
CID 123494299
(4aR,7aR)-4a-ethoxy-2,2-dimethyl-7,7a-dihydro-4H-furo[3,2-d][1,3]dioxin-6-one
CID 11106764
(4S,5R)-5-ethyl-4-fluoro-5-phenyloxolan-2-one
CID 132559975
(4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one
CID 13412067
(6S)-6-(hydroxymethyl)-3,3-dimethyl-6-propyloxan-2-one
CID 68861388
3-ethyl-5-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one
CID 115064735
(5S)-5-[(2R,5R)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-methyloxolan-2-one
CID 10999191
(4S,5R)-5-(hydroxymethyl)-4-methyloxolan-2-one
CID 10820549
(5S,8S)-10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one
CID 122450983
10,10-dimethyl-2-oxatricyclo[6.3.0.01,5]undecan-3-one
CID 122443649

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6aS)-5,6a-diethyl-5-(hydroxymethyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one?
The IUPAC name of (3aS,5R,6aS)-5,6a-diethyl-5-(hydroxymethyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one (CID 11148586) is (3aS,5R,6aS)-5,6a-diethyl-5-(hydroxymethyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one.
What is the SMILES notation for (3aS,5R,6aS)-5,6a-diethyl-5-(hydroxymethyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one?
The canonical SMILES for (3aS,5R,6aS)-5,6a-diethyl-5-(hydroxymethyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one is CC[C@]1(CO)C[C@]2(CC)OC(=O)C[C@@H]2O1.
What is the InChIKey of (3aS,5R,6aS)-5,6a-diethyl-5-(hydroxymethyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one?
The InChIKey is POKONUOSIQORGH-GDPRMGEGSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-10(7-12)6-11(4-2)8(14-10)5-9(13)15-11/h8,12H,3-7H2,1-2H3/t8-,10+,11-/m0/s1.
What are the key properties of (3aS,5R,6aS)-5,6a-diethyl-5-(hydroxymethyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one?
(3aS,5R,6aS)-5,6a-diethyl-5-(hydroxymethyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one has a molecular weight of 214.26 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6aS)-5,6a-diethyl-5-(hydroxymethyl)-3a,6-dihydro-3H-furo[3,2-b]furan-2-one is sourced from PubChem (CID 11148586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).