(3E,4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one

C16H28O4 — CID 46834842

IUPAC(3E,4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
SMILESCCCCCCCCC/C=C1/C(=O)O[C@](C)(OC)[C@@H]1O
InChIInChI=1S/C16H28O4/c1-4-5-6-7-8-9-10-11-12-13-14(17)16(2,19-3)20-15(13)18/h12,14,17H,4-11H2,1-3H3/b13-12+/t14-,16+/m1/s1
InChIKeyHYRMWBVOZFMSIF-JIXSRCLSSA-N
MW284.40 g/mol
LogP3.33
Rot. Bonds9

About (3E,4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one

(3E,4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one (PubChem CID 46834842) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (3E,4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3E,4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
PubChem CID46834842
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(3E,4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
SMILESCCCCCCCCC/C=C1/C(=O)O[C@](C)(OC)[C@@H]1O
InChIInChI=1S/C16H28O4/c1-4-5-6-7-8-9-10-11-12-13-14(17)16(2,19-3)20-15(13)18/h12,14,17H,4-11H2,1-3H3/b13-12+/t14-,16+/m1/s1
InChIKeyHYRMWBVOZFMSIF-JIXSRCLSSA-N
XLogP3.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Marliolide
CID 12311312
Subamolide A
CID 16104909
Isolinderanolide B
CID 53308122
Isoobtusilactone A
CID 6442493
Isomahubannolide-23
CID 46237230
(3E,4S,5S)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
CID 10265812
3-epi-Waol A
CID 101894909
(3E,4S,5S)-3-dodec-11-enylidene-4-hydroxy-5-methyloxolan-2-one
CID 101028451
(3E,4S,5R)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
CID 145961679
Waol A FD-211
CID 10354084
(3E,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one
CID 11301366
(3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one
CID 11681139

Frequently Asked Questions

What is the IUPAC name of (3E,4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one?
The IUPAC name of (3E,4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one (CID 46834842) is (3E,4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one.
What is the SMILES notation for (3E,4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one?
The canonical SMILES for (3E,4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one is CCCCCCCCC/C=C1/C(=O)O[C@](C)(OC)[C@@H]1O.
What is the InChIKey of (3E,4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one?
The InChIKey is HYRMWBVOZFMSIF-JIXSRCLSSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-5-6-7-8-9-10-11-12-13-14(17)16(2,19-3)20-15(13)18/h12,14,17H,4-11H2,1-3H3/b13-12+/t14-,16+/m1/s1.
What are the key properties of (3E,4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one?
(3E,4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one has a molecular weight of 284.40 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one is sourced from PubChem (CID 46834842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).