(5S)-5-ethyl-5-hydroxy-2,6-dihydrooxepin-7-one

C8H12O3 — CID 135139697

IUPAC(5S)-5-ethyl-5-hydroxy-2,6-dihydrooxepin-7-one
SMILESCC[C@@]1(O)C=CCOC(=O)C1
InChIInChI=1S/C8H12O3/c1-2-8(10)4-3-5-11-7(9)6-8/h3-4,10H,2,5-6H2,1H3/t8-/m1/s1
InChIKeyNNZQSDCIZFYWNZ-MRVPVSSYSA-N
MW156.18 g/mol
LogP0.63
Rot. Bonds1

About (5S)-5-ethyl-5-hydroxy-2,6-dihydrooxepin-7-one

(5S)-5-ethyl-5-hydroxy-2,6-dihydrooxepin-7-one (PubChem CID 135139697) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (5S)-5-ethyl-5-hydroxy-2,6-dihydrooxepin-7-one.

Molecular Properties

Compound Name(5S)-5-ethyl-5-hydroxy-2,6-dihydrooxepin-7-one
PubChem CID135139697
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(5S)-5-ethyl-5-hydroxy-2,6-dihydrooxepin-7-one
SMILESCC[C@@]1(O)C=CCOC(=O)C1
InChIInChI=1S/C8H12O3/c1-2-8(10)4-3-5-11-7(9)6-8/h3-4,10H,2,5-6H2,1H3/t8-/m1/s1
InChIKeyNNZQSDCIZFYWNZ-MRVPVSSYSA-N
XLogP0.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-5-hydroxy-2,6-dihydrooxepin-7-one?
The IUPAC name of (5S)-5-ethyl-5-hydroxy-2,6-dihydrooxepin-7-one (CID 135139697) is (5S)-5-ethyl-5-hydroxy-2,6-dihydrooxepin-7-one.
What is the SMILES notation for (5S)-5-ethyl-5-hydroxy-2,6-dihydrooxepin-7-one?
The canonical SMILES for (5S)-5-ethyl-5-hydroxy-2,6-dihydrooxepin-7-one is CC[C@@]1(O)C=CCOC(=O)C1.
What is the InChIKey of (5S)-5-ethyl-5-hydroxy-2,6-dihydrooxepin-7-one?
The InChIKey is NNZQSDCIZFYWNZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-8(10)4-3-5-11-7(9)6-8/h3-4,10H,2,5-6H2,1H3/t8-/m1/s1.
What are the key properties of (5S)-5-ethyl-5-hydroxy-2,6-dihydrooxepin-7-one?
(5S)-5-ethyl-5-hydroxy-2,6-dihydrooxepin-7-one has a molecular weight of 156.18 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-5-hydroxy-2,6-dihydrooxepin-7-one is sourced from PubChem (CID 135139697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).