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

C14H20Br2O3 — CID 51002844

IUPAC(5S)-5-[(1E,3R)-10,10-dibromo-3-hydroxydeca-1,9-dienyl]oxolan-2-one
SMILESO=C1CC[C@@H](/C=C/[C@H](O)CCCCCC=C(Br)Br)O1
InChIInChI=1S/C14H20Br2O3/c15-13(16)6-4-2-1-3-5-11(17)7-8-12-9-10-14(18)19-12/h6-8,11-12,17H,1-5,9-10H2/b8-7+/t11-,12-/m1/s1
InChIKeyMZAQGPQBEPVOJJ-IDDPWSFUSA-N
MW396.12 g/mol
LogP4.19
Rot. Bonds8

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

(5S)-5-[(1E,3R)-10,10-dibromo-3-hydroxydeca-1,9-dienyl]oxolan-2-one (PubChem CID 51002844) has the molecular formula C14H20Br2O3 and a molecular weight of 396.12 g/mol. Its IUPAC name is (5S)-5-[(1E,3R)-10,10-dibromo-3-hydroxydeca-1,9-dienyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(1E,3R)-10,10-dibromo-3-hydroxydeca-1,9-dienyl]oxolan-2-one
PubChem CID51002844
Molecular FormulaC14H20Br2O3
Molecular Weight396.12 g/mol
Exact Mass393.98
IUPAC Name(5S)-5-[(1E,3R)-10,10-dibromo-3-hydroxydeca-1,9-dienyl]oxolan-2-one
SMILESO=C1CC[C@@H](/C=C/[C@H](O)CCCCCC=C(Br)Br)O1
InChIInChI=1S/C14H20Br2O3/c15-13(16)6-4-2-1-3-5-11(17)7-8-12-9-10-14(18)19-12/h6-8,11-12,17H,1-5,9-10H2/b8-7+/t11-,12-/m1/s1
InChIKeyMZAQGPQBEPVOJJ-IDDPWSFUSA-N
XLogP4.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.12
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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,3S)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one
CID 51002892
(5S)-5-[(1E,3R)-10,10-dibromo-3-methoxydeca-1,9-dienyl]oxolan-2-one
CID 51002946
methyl (4S,5E,7R)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate
CID 162912826
methyl (4S,5E,7S)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate
CID 162912827
(5S)-5-[(E,5S)-5-hydroxydodec-6-enyl]oxolan-2-one
CID 163009233
(5R)-5-[(1E,3R)-10,10-dibromo-3-hydroxydeca-1,9-dienyl]oxolan-2-one
CID 51002846
methyl (5E,7R)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate
CID 51002899
methyl (5E,7S)-14,14-dibromo-7-hydroxy-4-methoxytetradeca-5,13-dienoate
CID 51002947

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1E,3R)-10,10-dibromo-3-hydroxydeca-1,9-dienyl]oxolan-2-one?
The IUPAC name of (5S)-5-[(1E,3R)-10,10-dibromo-3-hydroxydeca-1,9-dienyl]oxolan-2-one (CID 51002844) is (5S)-5-[(1E,3R)-10,10-dibromo-3-hydroxydeca-1,9-dienyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[(1E,3R)-10,10-dibromo-3-hydroxydeca-1,9-dienyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[(1E,3R)-10,10-dibromo-3-hydroxydeca-1,9-dienyl]oxolan-2-one is O=C1CC[C@@H](/C=C/[C@H](O)CCCCCC=C(Br)Br)O1.
What is the InChIKey of (5S)-5-[(1E,3R)-10,10-dibromo-3-hydroxydeca-1,9-dienyl]oxolan-2-one?
The InChIKey is MZAQGPQBEPVOJJ-IDDPWSFUSA-N. The full InChI is InChI=1S/C14H20Br2O3/c15-13(16)6-4-2-1-3-5-11(17)7-8-12-9-10-14(18)19-12/h6-8,11-12,17H,1-5,9-10H2/b8-7+/t11-,12-/m1/s1.
What are the key properties of (5S)-5-[(1E,3R)-10,10-dibromo-3-hydroxydeca-1,9-dienyl]oxolan-2-one?
(5S)-5-[(1E,3R)-10,10-dibromo-3-hydroxydeca-1,9-dienyl]oxolan-2-one has a molecular weight of 396.12 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1E,3R)-10,10-dibromo-3-hydroxydeca-1,9-dienyl]oxolan-2-one is sourced from PubChem (CID 51002844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).