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

C16H28O4 — CID 162991818

IUPAC(4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
SMILESCCCCCCCCCC=C1C(=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/t14-,16+/m1/s1
InChIKeyHYRMWBVOZFMSIF-ZBFHGGJFSA-N
MW284.40 g/mol
LogP3.33
Rot. Bonds9

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

(4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one (PubChem CID 162991818) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
PubChem CID162991818
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
SMILESCCCCCCCCCC=C1C(=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/t14-,16+/m1/s1
InChIKeyHYRMWBVOZFMSIF-ZBFHGGJFSA-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

(4R,5R)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
CID 162991819
(4R,5S)-4-hydroxy-5-methoxy-5-methyl-3-tetradecylideneoxolan-2-one
CID 162986154
(3E,4R,5R)-3-dodec-11-enylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
CID 10662755
methyl (E)-3-[(2S,3S,4Z)-3-hydroxy-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]prop-2-enoate
CID 11025986
3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
CID 78381803
(4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one
CID 162973629
4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one
CID 85079263
(3Z)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
CID 167996124
(3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
CID 163018544
3-octylideneoxolane-2,5-dione
CID 90776314
(3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one
CID 10537322
(3Z,4S)-4-ethenyl-3-hexylideneoxolan-2-one
CID 102379185

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one?
The IUPAC name of (4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one (CID 162991818) is (4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one.
What is the SMILES notation for (4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one?
The canonical SMILES for (4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one is CCCCCCCCCC=C1C(=O)O[C@](C)(OC)[C@@H]1O.
What is the InChIKey of (4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one?
The InChIKey is HYRMWBVOZFMSIF-ZBFHGGJFSA-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/t14-,16+/m1/s1.
What are the key properties of (4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one?
(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 (4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one is sourced from PubChem (CID 162991818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).