(3R,4R,5S)-3-dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one

C17H30O3 — CID 163010343

IUPAC(3R,4R,5S)-3-dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one
SMILESC=CCCCCCCCCCC[C@H]1C(=O)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h3,14-16,18H,1,4-13H2,2H3/t14-,15+,16-/m0/s1
InChIKeyHFWGSMHAWMCNPJ-XHSDSOJGSA-N
MW282.42 g/mol
LogP4.00
Rot. Bonds11

About (3R,4R,5S)-3-dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one

(3R,4R,5S)-3-dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one (PubChem CID 163010343) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (3R,4R,5S)-3-dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-3-dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one
PubChem CID163010343
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(3R,4R,5S)-3-dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one
SMILESC=CCCCCCCCCCC[C@H]1C(=O)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h3,14-16,18H,1,4-13H2,2H3/t14-,15+,16-/m0/s1
InChIKeyHFWGSMHAWMCNPJ-XHSDSOJGSA-N
XLogP4.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.00
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

(2s,3r,4r)-3-Hydroxy-4-methyl-2-(eicos-11'-yn-19'-enyl)butanolide
CID 6712596
Oropheolide
CID 44606075
2,3-Dihydroxypropyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate
CID 46937340
(3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one
CID 155566481
2,3-Dihydroxypropyl 9-[(1R)-cyclopent-2-en-1-yl]nonanoate
CID 46214744
Rubrenolide
CID 10881073
(3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one
CID 11030843
(3R,4R,5S)-4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one
CID 15379000
(3R,4R,5R)-3-[(11E)-hexadeca-11,15-dien-9-ynyl]-4-hydroxy-5-methyloxolan-2-one
CID 38358680
(3R,5S)-5-(hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one
CID 9977730
(3S,4S,5S)-3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methyloxolan-2-one
CID 44404760
Saccopetrina
CID 49864286

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one?
The IUPAC name of (3R,4R,5S)-3-dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one (CID 163010343) is (3R,4R,5S)-3-dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-3-dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for (3R,4R,5S)-3-dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one is C=CCCCCCCCCCC[C@H]1C(=O)O[C@@H](C)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-3-dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one?
The InChIKey is HFWGSMHAWMCNPJ-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h3,14-16,18H,1,4-13H2,2H3/t14-,15+,16-/m0/s1.
What are the key properties of (3R,4R,5S)-3-dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one?
(3R,4R,5S)-3-dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one has a molecular weight of 282.42 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 163010343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).