(5R)-5-ethyl-5-hydroxy-2H-oxepine-6,7-dione

C8H10O4 — CID 153288383

IUPAC(5R)-5-ethyl-5-hydroxy-2H-oxepine-6,7-dione
SMILESCC[C@@]1(O)C=CCOC(=O)C1=O
InChIInChI=1S/C8H10O4/c1-2-8(11)4-3-5-12-7(10)6(8)9/h3-4,11H,2,5H2,1H3/t8-/m1/s1
InChIKeyQEYHXVIEFWKXJA-MRVPVSSYSA-N
MW170.16 g/mol
LogP-0.19
Rot. Bonds1

About (5R)-5-ethyl-5-hydroxy-2H-oxepine-6,7-dione

(5R)-5-ethyl-5-hydroxy-2H-oxepine-6,7-dione (PubChem CID 153288383) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (5R)-5-ethyl-5-hydroxy-2H-oxepine-6,7-dione.

Molecular Properties

Compound Name(5R)-5-ethyl-5-hydroxy-2H-oxepine-6,7-dione
PubChem CID153288383
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(5R)-5-ethyl-5-hydroxy-2H-oxepine-6,7-dione
SMILESCC[C@@]1(O)C=CCOC(=O)C1=O
InChIInChI=1S/C8H10O4/c1-2-8(11)4-3-5-12-7(10)6(8)9/h3-4,11H,2,5H2,1H3/t8-/m1/s1
InChIKeyQEYHXVIEFWKXJA-MRVPVSSYSA-N
XLogP-0.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (E,3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate
CID 10877829
2-(6-Ethyl-2,3-dihydropyran-6-yl)acetic acid
CID 17844173
Methyl 3-hydroxy-3-methyl-2-oxohept-5-enoate
CID 54110345
ethyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate
CID 54188963
methyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate
CID 91345227
(5R)-5-ethyl-5-hydroxy-2H-oxepin-6-one
CID 135139694
(5S)-5-ethyl-5-hydroxy-2,6-dihydrooxepin-7-one
CID 135139697
methyl (E,3S)-3-hydroxy-3-methyl-2-oxohept-5-enoate
CID 15350845
methyl (E)-3-hydroxy-3-methyl-2-oxohept-5-enoate
CID 23569246

Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethyl-5-hydroxy-2H-oxepine-6,7-dione?
The IUPAC name of (5R)-5-ethyl-5-hydroxy-2H-oxepine-6,7-dione (CID 153288383) is (5R)-5-ethyl-5-hydroxy-2H-oxepine-6,7-dione.
What is the SMILES notation for (5R)-5-ethyl-5-hydroxy-2H-oxepine-6,7-dione?
The canonical SMILES for (5R)-5-ethyl-5-hydroxy-2H-oxepine-6,7-dione is CC[C@@]1(O)C=CCOC(=O)C1=O.
What is the InChIKey of (5R)-5-ethyl-5-hydroxy-2H-oxepine-6,7-dione?
The InChIKey is QEYHXVIEFWKXJA-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-8(11)4-3-5-12-7(10)6(8)9/h3-4,11H,2,5H2,1H3/t8-/m1/s1.
What are the key properties of (5R)-5-ethyl-5-hydroxy-2H-oxepine-6,7-dione?
(5R)-5-ethyl-5-hydroxy-2H-oxepine-6,7-dione has a molecular weight of 170.16 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethyl-5-hydroxy-2H-oxepine-6,7-dione is sourced from PubChem (CID 153288383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).