[(2S,4E,6S)-10-oxo-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate

C15H24O4 — CID 163006848

IUPAC[(2S,4E,6S)-10-oxo-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate
SMILESCCCCC[C@H]1C/C=C/[C@@H](OC=O)CCCC(=O)O1
InChIInChI=1S/C15H24O4/c1-2-3-4-7-14-10-5-8-13(18-12-16)9-6-11-15(17)19-14/h5,8,12-14H,2-4,6-7,9-11H2,1H3/b8-5+/t13-,14+/m1/s1
InChIKeyMHDUAFWFDAUOML-AMVTZNPPSA-N
MW268.35 g/mol
LogP3.15
Rot. Bonds6

About [(2S,4E,6S)-10-oxo-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate

[(2S,4E,6S)-10-oxo-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate (PubChem CID 163006848) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is [(2S,4E,6S)-10-oxo-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate.

Molecular Properties

Compound Name[(2S,4E,6S)-10-oxo-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate
PubChem CID163006848
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name[(2S,4E,6S)-10-oxo-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate
SMILESCCCCC[C@H]1C/C=C/[C@@H](OC=O)CCCC(=O)O1
InChIInChI=1S/C15H24O4/c1-2-3-4-7-14-10-5-8-13(18-12-16)9-6-11-15(17)19-14/h5,8,12-14H,2-4,6-7,9-11H2,1H3/b8-5+/t13-,14+/m1/s1
InChIKeyMHDUAFWFDAUOML-AMVTZNPPSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,4E,6S)-10-oxo-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl-(5R,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosatetraenoate
CID 134812176
Putaminoxin B
CID 10633804
(2S,4E,6S)-6-hydroxy-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 132489960
Ethyl-(5S,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosatetraenoate
CID 134812177
Methyl 4-(2,5-dihydrofuran-2-yl)butanoate
CID 11062832
methyl 4-[(2R,3R)-3-[(1E,3E)-5-acetyloxypenta-1,3-dienyl]oxiran-2-yl]butanoate
CID 134982179
(4E)-6-hydroxy-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 138975663
ethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate
CID 138975794
(6S)-6-hydroxy-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 172014020
[(4E,6S)-10-oxo-2-propyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate
CID 10633790
methyl 4-[3-[(E)-tetradec-1-enyl]oxiran-2-yl]butanoate
CID 14211191
methyl 3-[3-[(Z)-tetradec-1-enyl]oxiran-2-yl]propanoate
CID 14257120

Frequently Asked Questions

What is the IUPAC name of [(2S,4E,6S)-10-oxo-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate?
The IUPAC name of [(2S,4E,6S)-10-oxo-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate (CID 163006848) is [(2S,4E,6S)-10-oxo-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate.
What is the SMILES notation for [(2S,4E,6S)-10-oxo-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate?
The canonical SMILES for [(2S,4E,6S)-10-oxo-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate is CCCCC[C@H]1C/C=C/[C@@H](OC=O)CCCC(=O)O1.
What is the InChIKey of [(2S,4E,6S)-10-oxo-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate?
The InChIKey is MHDUAFWFDAUOML-AMVTZNPPSA-N. The full InChI is InChI=1S/C15H24O4/c1-2-3-4-7-14-10-5-8-13(18-12-16)9-6-11-15(17)19-14/h5,8,12-14H,2-4,6-7,9-11H2,1H3/b8-5+/t13-,14+/m1/s1.
What are the key properties of [(2S,4E,6S)-10-oxo-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate?
[(2S,4E,6S)-10-oxo-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate has a molecular weight of 268.35 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4E,6S)-10-oxo-2-pentyl-2,3,6,7,8,9-hexahydrooxecin-6-yl] formate is sourced from PubChem (CID 163006848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).