(2R)-2-[(Z,2R)-2-hydroxyheptadec-10-enyl]-2,3-dihydropyran-6-one

C22H38O3 — CID 122178735

IUPAC(2R)-2-[(Z,2R)-2-hydroxyheptadec-10-enyl]-2,3-dihydropyran-6-one
SMILESCCCCCC/C=C\CCCCCCC[C@@H](O)C[C@H]1CC=CC(=O)O1
InChIInChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(23)19-21-17-15-18-22(24)25-21/h7-8,15,18,20-21,23H,2-6,9-14,16-17,19H2,1H3/b8-7-/t20-,21-/m1/s1
InChIKeyWJCMTFWRMNKUKV-LSORQBDOSA-N
MW350.54 g/mol
LogP5.87
Rot. Bonds15

About (2R)-2-[(Z,2R)-2-hydroxyheptadec-10-enyl]-2,3-dihydropyran-6-one

(2R)-2-[(Z,2R)-2-hydroxyheptadec-10-enyl]-2,3-dihydropyran-6-one (PubChem CID 122178735) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is (2R)-2-[(Z,2R)-2-hydroxyheptadec-10-enyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(Z,2R)-2-hydroxyheptadec-10-enyl]-2,3-dihydropyran-6-one
PubChem CID122178735
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name(2R)-2-[(Z,2R)-2-hydroxyheptadec-10-enyl]-2,3-dihydropyran-6-one
SMILESCCCCCC/C=C\CCCCCCC[C@@H](O)C[C@H]1CC=CC(=O)O1
InChIInChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(23)19-21-17-15-18-22(24)25-21/h7-8,15,18,20-21,23H,2-6,9-14,16-17,19H2,1H3/b8-7-/t20-,21-/m1/s1
InChIKeyWJCMTFWRMNKUKV-LSORQBDOSA-N
XLogP5.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[(Z,2R)-2-hydroxyheptadec-10-enyl]-2,3-dihydropyran-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(Z,2R)-2-hydroxyheptadec-10-enyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(Z,2R)-2-hydroxyheptadec-10-enyl]-2,3-dihydropyran-6-one (CID 122178735) is (2R)-2-[(Z,2R)-2-hydroxyheptadec-10-enyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(Z,2R)-2-hydroxyheptadec-10-enyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(Z,2R)-2-hydroxyheptadec-10-enyl]-2,3-dihydropyran-6-one is CCCCCC/C=C\CCCCCCC[C@@H](O)C[C@H]1CC=CC(=O)O1.
What is the InChIKey of (2R)-2-[(Z,2R)-2-hydroxyheptadec-10-enyl]-2,3-dihydropyran-6-one?
The InChIKey is WJCMTFWRMNKUKV-LSORQBDOSA-N. The full InChI is InChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(23)19-21-17-15-18-22(24)25-21/h7-8,15,18,20-21,23H,2-6,9-14,16-17,19H2,1H3/b8-7-/t20-,21-/m1/s1.
What are the key properties of (2R)-2-[(Z,2R)-2-hydroxyheptadec-10-enyl]-2,3-dihydropyran-6-one?
(2R)-2-[(Z,2R)-2-hydroxyheptadec-10-enyl]-2,3-dihydropyran-6-one has a molecular weight of 350.54 g/mol, XLogP of 5.87, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(Z,2R)-2-hydroxyheptadec-10-enyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 122178735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).