(3E,4S,5R)-3-[(E,11R)-11,14-dihydroxytetradec-12-enylidene]-4-hydroxy-5-methyloxolan-2-one

C19H32O5 — CID 163002911

IUPAC(3E,4S,5R)-3-[(E,11R)-11,14-dihydroxytetradec-12-enylidene]-4-hydroxy-5-methyloxolan-2-one
SMILESC[C@H]1OC(=O)/C(=C/CCCCCCCCC[C@@H](O)/C=C/CO)[C@@H]1O
InChIInChI=1S/C19H32O5/c1-15-18(22)17(19(23)24-15)13-9-7-5-3-2-4-6-8-11-16(21)12-10-14-20/h10,12-13,15-16,18,20-22H,2-9,11,14H2,1H3/b12-10+,17-13+/t15-,16-,18-/m1/s1
InChIKeyYIKMJZNPRZKFGN-ARPRWNNESA-N
MW340.46 g/mol
LogP2.64
Rot. Bonds12

About (3E,4S,5R)-3-[(E,11R)-11,14-dihydroxytetradec-12-enylidene]-4-hydroxy-5-methyloxolan-2-one

(3E,4S,5R)-3-[(E,11R)-11,14-dihydroxytetradec-12-enylidene]-4-hydroxy-5-methyloxolan-2-one (PubChem CID 163002911) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is (3E,4S,5R)-3-[(E,11R)-11,14-dihydroxytetradec-12-enylidene]-4-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3E,4S,5R)-3-[(E,11R)-11,14-dihydroxytetradec-12-enylidene]-4-hydroxy-5-methyloxolan-2-one
PubChem CID163002911
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name(3E,4S,5R)-3-[(E,11R)-11,14-dihydroxytetradec-12-enylidene]-4-hydroxy-5-methyloxolan-2-one
SMILESC[C@H]1OC(=O)/C(=C/CCCCCCCCC[C@@H](O)/C=C/CO)[C@@H]1O
InChIInChI=1S/C19H32O5/c1-15-18(22)17(19(23)24-15)13-9-7-5-3-2-4-6-8-11-16(21)12-10-14-20/h10,12-13,15-16,18,20-22H,2-9,11,14H2,1H3/b12-10+,17-13+/t15-,16-,18-/m1/s1
InChIKeyYIKMJZNPRZKFGN-ARPRWNNESA-N
XLogP2.64
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E,4S,5R)-3-[(E,11R)-11,14-dihydroxytetradec-12-enylidene]-4-hydroxy-5-methyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
CID 78381803
(3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one
CID 162941518
(3E,4S,5S)-4-hydroxy-5-methyl-3-undec-10-enylideneoxolan-2-one
CID 10084290
(Z)-13-[(4S,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]tridec-2-enal
CID 162910919
(E)-non-2-ene-1,4-diol
CID 14106146
(E,4R)-non-2-ene-1,4-diol
CID 11030095
(5Z)-5-heptylidene-4-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one
CID 70405955
(3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one
CID 71528693
henicos-7-en-6-ol
CID 91409967
(3E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(10E)-10-[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxooxolan-3-ylidene]decylidene]-5-methyloxolan-2-one
CID 156755185
(3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one
CID 101097673
(E)-octadec-6-ene-1,8-diol
CID 10265918

Frequently Asked Questions

What is the IUPAC name of (3E,4S,5R)-3-[(E,11R)-11,14-dihydroxytetradec-12-enylidene]-4-hydroxy-5-methyloxolan-2-one?
The IUPAC name of (3E,4S,5R)-3-[(E,11R)-11,14-dihydroxytetradec-12-enylidene]-4-hydroxy-5-methyloxolan-2-one (CID 163002911) is (3E,4S,5R)-3-[(E,11R)-11,14-dihydroxytetradec-12-enylidene]-4-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for (3E,4S,5R)-3-[(E,11R)-11,14-dihydroxytetradec-12-enylidene]-4-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for (3E,4S,5R)-3-[(E,11R)-11,14-dihydroxytetradec-12-enylidene]-4-hydroxy-5-methyloxolan-2-one is C[C@H]1OC(=O)/C(=C/CCCCCCCCC[C@@H](O)/C=C/CO)[C@@H]1O.
What is the InChIKey of (3E,4S,5R)-3-[(E,11R)-11,14-dihydroxytetradec-12-enylidene]-4-hydroxy-5-methyloxolan-2-one?
The InChIKey is YIKMJZNPRZKFGN-ARPRWNNESA-N. The full InChI is InChI=1S/C19H32O5/c1-15-18(22)17(19(23)24-15)13-9-7-5-3-2-4-6-8-11-16(21)12-10-14-20/h10,12-13,15-16,18,20-22H,2-9,11,14H2,1H3/b12-10+,17-13+/t15-,16-,18-/m1/s1.
What are the key properties of (3E,4S,5R)-3-[(E,11R)-11,14-dihydroxytetradec-12-enylidene]-4-hydroxy-5-methyloxolan-2-one?
(3E,4S,5R)-3-[(E,11R)-11,14-dihydroxytetradec-12-enylidene]-4-hydroxy-5-methyloxolan-2-one has a molecular weight of 340.46 g/mol, XLogP of 2.64, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S,5R)-3-[(E,11R)-11,14-dihydroxytetradec-12-enylidene]-4-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 163002911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).