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

C18H32O4 — CID 46834840

IUPAC(3E,4R,5S)-3-dodecylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
SMILESCCCCCCCCCCC/C=C1/C(=O)O[C@](C)(OC)[C@@H]1O
InChIInChI=1S/C18H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18(2,21-3)22-17(15)20/h14,16,19H,4-13H2,1-3H3/b15-14+/t16-,18+/m1/s1
InChIKeyHIEAMEODUHHHLB-HTKCQIJRSA-N
MW312.45 g/mol
LogP4.11
Rot. Bonds11

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

(3E,4R,5S)-3-dodecylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one (PubChem CID 46834840) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (3E,4R,5S)-3-dodecylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3E,4R,5S)-3-dodecylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
PubChem CID46834840
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(3E,4R,5S)-3-dodecylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
SMILESCCCCCCCCCCC/C=C1/C(=O)O[C@](C)(OC)[C@@H]1O
InChIInChI=1S/C18H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18(2,21-3)22-17(15)20/h14,16,19H,4-13H2,1-3H3/b15-14+/t16-,18+/m1/s1
InChIKeyHIEAMEODUHHHLB-HTKCQIJRSA-N
XLogP4.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.11
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-dodecylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one?
The IUPAC name of (3E,4R,5S)-3-dodecylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one (CID 46834840) is (3E,4R,5S)-3-dodecylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one.
What is the SMILES notation for (3E,4R,5S)-3-dodecylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one?
The canonical SMILES for (3E,4R,5S)-3-dodecylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one is CCCCCCCCCCC/C=C1/C(=O)O[C@](C)(OC)[C@@H]1O.
What is the InChIKey of (3E,4R,5S)-3-dodecylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one?
The InChIKey is HIEAMEODUHHHLB-HTKCQIJRSA-N. The full InChI is InChI=1S/C18H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18(2,21-3)22-17(15)20/h14,16,19H,4-13H2,1-3H3/b15-14+/t16-,18+/m1/s1.
What are the key properties of (3E,4R,5S)-3-dodecylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one?
(3E,4R,5S)-3-dodecylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one has a molecular weight of 312.45 g/mol, XLogP of 4.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R,5S)-3-dodecylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one is sourced from PubChem (CID 46834840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).