(5S)-5-[(1E,3S)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one

C15H22Br2O3 — CID 51002892

IUPAC(5S)-5-[(1E,3S)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one
SMILESCO[C@H](/C=C/[C@@H]1CCC(=O)O1)CCCCCC=C(Br)Br
InChIInChI=1S/C15H22Br2O3/c1-19-12(6-4-2-3-5-7-14(16)17)8-9-13-10-11-15(18)20-13/h7-9,12-13H,2-6,10-11H2,1H3/b9-8+/t12-,13+/m0/s1
InChIKeyVKOGIGKSQGLZNY-AYSSICMYSA-N
MW410.15 g/mol
LogP4.84
Rot. Bonds9

About (5S)-5-[(1E,3S)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one

(5S)-5-[(1E,3S)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one (PubChem CID 51002892) has the molecular formula C15H22Br2O3 and a molecular weight of 410.15 g/mol. Its IUPAC name is (5S)-5-[(1E,3S)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(1E,3S)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one
PubChem CID51002892
Molecular FormulaC15H22Br2O3
Molecular Weight410.15 g/mol
Exact Mass407.99
IUPAC Name(5S)-5-[(1E,3S)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one
SMILESCO[C@H](/C=C/[C@@H]1CCC(=O)O1)CCCCCC=C(Br)Br
InChIInChI=1S/C15H22Br2O3/c1-19-12(6-4-2-3-5-7-14(16)17)8-9-13-10-11-15(18)20-13/h7-9,12-13H,2-6,10-11H2,1H3/b9-8+/t12-,13+/m0/s1
InChIKeyVKOGIGKSQGLZNY-AYSSICMYSA-N
XLogP4.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.15
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S)-5-[(1E,3S)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

Japonilure
CID 6435920
(e)-Dodec-5-en-4-olide
CID 18466382
Buibuilactone
CID 56936043
(r,e)-Dodec-5-en-4-olide
CID 87786981
(Z)-Dodec-5-en-4-olide
CID 67469926
(5S)-5-[(1E,3R)-10,10-dibromo-3-hydroxydeca-1,9-dienyl]oxolan-2-one
CID 51002844
(5R)-5-[(1E,3S)-10,10-dibromo-3-hydroxydeca-1,9-dienyl]oxolan-2-one
CID 51002845
(5S)-5-[(1E,3S)-10,10-dibromo-3-hydroxydeca-1,9-dienyl]oxolan-2-one
CID 51002847
(5R)-5-[(1E,3S)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one
CID 51002848
(5R)-5-[(1E,3R)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one
CID 51002891
(5S)-5-[(1E,3R)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one
CID 51002946
2(3H)-Furanone, 5-(1Z)-1-decenyldihydro-, (5R)-
CID 62877

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1E,3S)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one?
The IUPAC name of (5S)-5-[(1E,3S)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one (CID 51002892) is (5S)-5-[(1E,3S)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[(1E,3S)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[(1E,3S)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one is CO[C@H](/C=C/[C@@H]1CCC(=O)O1)CCCCCC=C(Br)Br.
What is the InChIKey of (5S)-5-[(1E,3S)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one?
The InChIKey is VKOGIGKSQGLZNY-AYSSICMYSA-N. The full InChI is InChI=1S/C15H22Br2O3/c1-19-12(6-4-2-3-5-7-14(16)17)8-9-13-10-11-15(18)20-13/h7-9,12-13H,2-6,10-11H2,1H3/b9-8+/t12-,13+/m0/s1.
What are the key properties of (5S)-5-[(1E,3S)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one?
(5S)-5-[(1E,3S)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one has a molecular weight of 410.15 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1E,3S)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one is sourced from PubChem (CID 51002892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).