(4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one

C25H44O3 — CID 162973629

IUPAC(4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one
SMILESC=C1OC(=O)C(=CCCCCCCCCCCCCCCCCCCC)[C@@H]1O
InChIInChI=1S/C25H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h21,24,26H,2-20H2,1H3/t24-/m1/s1
InChIKeyVJDSJBHPTKUESZ-XMMPIXPASA-N
MW392.62 g/mol
LogP7.39
Rot. Bonds18

About (4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one

(4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one (PubChem CID 162973629) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is (4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one
PubChem CID162973629
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Name(4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one
SMILESC=C1OC(=O)C(=CCCCCCCCCCCCCCCCCCCC)[C@@H]1O
InChIInChI=1S/C25H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h21,24,26H,2-20H2,1H3/t24-/m1/s1
InChIKeyVJDSJBHPTKUESZ-XMMPIXPASA-N
XLogP7.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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
(3E,4R)-4-hydroxy-5-methylidene-3-[(E)-tetradec-11-enylidene]oxolan-2-one
CID 163029001
3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
CID 78381803
(4R,5S)-4-hydroxy-5-methoxy-5-methyl-3-tetradecylideneoxolan-2-one
CID 162986154
(4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
CID 162991818
(4R,5R)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
CID 162991819
(3Z,4S)-4-ethenyl-3-hexylideneoxolan-2-one
CID 102379185
3-octylideneoxolane-2,5-dione
CID 90776314
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one?
The IUPAC name of (4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one (CID 162973629) is (4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one.
What is the SMILES notation for (4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one?
The canonical SMILES for (4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one is C=C1OC(=O)C(=CCCCCCCCCCCCCCCCCCCC)[C@@H]1O.
What is the InChIKey of (4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one?
The InChIKey is VJDSJBHPTKUESZ-XMMPIXPASA-N. The full InChI is InChI=1S/C25H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h21,24,26H,2-20H2,1H3/t24-/m1/s1.
What are the key properties of (4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one?
(4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one has a molecular weight of 392.62 g/mol, XLogP of 7.39, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one is sourced from PubChem (CID 162973629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).