(3S,3aR,6aR)-3-(hydroxymethyl)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one

C10H14O5 — CID 11557561

IUPAC(3S,3aR,6aR)-3-(hydroxymethyl)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one
SMILESCC(=O)C[C@]12OC[C@H](CO)[C@H]1CC(=O)O2
InChIInChI=1S/C10H14O5/c1-6(12)3-10-8(2-9(13)15-10)7(4-11)5-14-10/h7-8,11H,2-5H2,1H3/t7-,8+,10+/m0/s1
InChIKeyHVJKNQVNJYLCGB-QXFUBDJGSA-N
MW214.22 g/mol
LogP-0.14
Rot. Bonds3

About (3S,3aR,6aR)-3-(hydroxymethyl)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one

(3S,3aR,6aR)-3-(hydroxymethyl)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one (PubChem CID 11557561) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(hydroxymethyl)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one.

Molecular Properties

Compound Name(3S,3aR,6aR)-3-(hydroxymethyl)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one
PubChem CID11557561
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(3S,3aR,6aR)-3-(hydroxymethyl)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one
SMILESCC(=O)C[C@]12OC[C@H](CO)[C@H]1CC(=O)O2
InChIInChI=1S/C10H14O5/c1-6(12)3-10-8(2-9(13)15-10)7(4-11)5-14-10/h7-8,11H,2-5H2,1H3/t7-,8+,10+/m0/s1
InChIKeyHVJKNQVNJYLCGB-QXFUBDJGSA-N
XLogP-0.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S,3aS,6aS)-5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-carboxylate
CID 101567038
(3aS,6aR)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one
CID 102496597

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-3-(hydroxymethyl)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one?
The IUPAC name of (3S,3aR,6aR)-3-(hydroxymethyl)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one (CID 11557561) is (3S,3aR,6aR)-3-(hydroxymethyl)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one.
What is the SMILES notation for (3S,3aR,6aR)-3-(hydroxymethyl)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one?
The canonical SMILES for (3S,3aR,6aR)-3-(hydroxymethyl)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one is CC(=O)C[C@]12OC[C@H](CO)[C@H]1CC(=O)O2.
What is the InChIKey of (3S,3aR,6aR)-3-(hydroxymethyl)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one?
The InChIKey is HVJKNQVNJYLCGB-QXFUBDJGSA-N. The full InChI is InChI=1S/C10H14O5/c1-6(12)3-10-8(2-9(13)15-10)7(4-11)5-14-10/h7-8,11H,2-5H2,1H3/t7-,8+,10+/m0/s1.
What are the key properties of (3S,3aR,6aR)-3-(hydroxymethyl)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one?
(3S,3aR,6aR)-3-(hydroxymethyl)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one has a molecular weight of 214.22 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-3-(hydroxymethyl)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one is sourced from PubChem (CID 11557561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).