(3aR,7aR)-4-ethoxy-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one

C10H16O4 — CID 154790830

IUPAC(3aR,7aR)-4-ethoxy-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one
SMILESCCOC1CC(=O)C[C@H]2OCC[C@@]12O
InChIInChI=1S/C10H16O4/c1-2-13-8-5-7(11)6-9-10(8,12)3-4-14-9/h8-9,12H,2-6H2,1H3/t8?,9-,10-/m1/s1
InChIKeyZAEAITRXNOLOMQ-VXRWAFEHSA-N
MW200.23 g/mol
LogP0.27
Rot. Bonds2

About (3aR,7aR)-4-ethoxy-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one

(3aR,7aR)-4-ethoxy-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one (PubChem CID 154790830) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3aR,7aR)-4-ethoxy-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one.

Molecular Properties

Compound Name(3aR,7aR)-4-ethoxy-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one
PubChem CID154790830
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3aR,7aR)-4-ethoxy-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one
SMILESCCOC1CC(=O)C[C@H]2OCC[C@@]12O
InChIInChI=1S/C10H16O4/c1-2-13-8-5-7(11)6-9-10(8,12)3-4-14-9/h8-9,12H,2-6H2,1H3/t8?,9-,10-/m1/s1
InChIKeyZAEAITRXNOLOMQ-VXRWAFEHSA-N
XLogP0.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-ethoxy-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one?
The IUPAC name of (3aR,7aR)-4-ethoxy-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one (CID 154790830) is (3aR,7aR)-4-ethoxy-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one.
What is the SMILES notation for (3aR,7aR)-4-ethoxy-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one?
The canonical SMILES for (3aR,7aR)-4-ethoxy-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one is CCOC1CC(=O)C[C@H]2OCC[C@@]12O.
What is the InChIKey of (3aR,7aR)-4-ethoxy-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one?
The InChIKey is ZAEAITRXNOLOMQ-VXRWAFEHSA-N. The full InChI is InChI=1S/C10H16O4/c1-2-13-8-5-7(11)6-9-10(8,12)3-4-14-9/h8-9,12H,2-6H2,1H3/t8?,9-,10-/m1/s1.
What are the key properties of (3aR,7aR)-4-ethoxy-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one?
(3aR,7aR)-4-ethoxy-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one has a molecular weight of 200.23 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-ethoxy-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one is sourced from PubChem (CID 154790830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).