(3aR,4R,6aR)-4-ethyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one

C8H12O4 — CID 59944008

IUPAC(3aR,4R,6aR)-4-ethyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
SMILESCC[C@H]1OC(O)[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C8H12O4/c1-2-5-4-3-6(9)12-7(4)8(10)11-5/h4-5,7-8,10H,2-3H2,1H3/t4-,5-,7-,8?/m1/s1
InChIKeyDNFKPJDPPFHEHH-KZMCMFIFSA-N
MW172.18 g/mol
LogP0.05
Rot. Bonds1

About (3aR,4R,6aR)-4-ethyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one

(3aR,4R,6aR)-4-ethyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one (PubChem CID 59944008) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (3aR,4R,6aR)-4-ethyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,6aR)-4-ethyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
PubChem CID59944008
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(3aR,4R,6aR)-4-ethyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
SMILESCC[C@H]1OC(O)[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C8H12O4/c1-2-5-4-3-6(9)12-7(4)8(10)11-5/h4-5,7-8,10H,2-3H2,1H3/t4-,5-,7-,8?/m1/s1
InChIKeyDNFKPJDPPFHEHH-KZMCMFIFSA-N
XLogP0.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aR)-4-ethyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
The IUPAC name of (3aR,4R,6aR)-4-ethyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one (CID 59944008) is (3aR,4R,6aR)-4-ethyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one.
What is the SMILES notation for (3aR,4R,6aR)-4-ethyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
The canonical SMILES for (3aR,4R,6aR)-4-ethyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one is CC[C@H]1OC(O)[C@@H]2OC(=O)C[C@H]12.
What is the InChIKey of (3aR,4R,6aR)-4-ethyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
The InChIKey is DNFKPJDPPFHEHH-KZMCMFIFSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-5-4-3-6(9)12-7(4)8(10)11-5/h4-5,7-8,10H,2-3H2,1H3/t4-,5-,7-,8?/m1/s1.
What are the key properties of (3aR,4R,6aR)-4-ethyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
(3aR,4R,6aR)-4-ethyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one has a molecular weight of 172.18 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aR)-4-ethyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one is sourced from PubChem (CID 59944008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).