(2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one

C24H42O4 — CID 122178737

IUPAC(2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one
SMILESCCCCCCCC(O)CCCCCCC/C=C/[C@H](O)C[C@H]1CC=CC(=O)O1
InChIInChI=1S/C24H42O4/c1-2-3-4-8-11-15-21(25)16-12-9-6-5-7-10-13-17-22(26)20-23-18-14-19-24(27)28-23/h13-14,17,19,21-23,25-26H,2-12,15-16,18,20H2,1H3/b17-13+/t21?,22-,23+/m0/s1
InChIKeyKAEZJRFEUHJZBA-YPEMNQAQSA-N
MW394.60 g/mol
LogP5.62
Rot. Bonds17

About (2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one

(2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one (PubChem CID 122178737) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is (2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one
PubChem CID122178737
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name(2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one
SMILESCCCCCCCC(O)CCCCCCC/C=C/[C@H](O)C[C@H]1CC=CC(=O)O1
InChIInChI=1S/C24H42O4/c1-2-3-4-8-11-15-21(25)16-12-9-6-5-7-10-13-17-22(26)20-23-18-14-19-24(27)28-23/h13-14,17,19,21-23,25-26H,2-12,15-16,18,20H2,1H3/b17-13+/t21?,22-,23+/m0/s1
InChIKeyKAEZJRFEUHJZBA-YPEMNQAQSA-N
XLogP5.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2,4,6,8,10-pentahydroxypentacosyl)-2,3-dihydropyran-6-one
CID 53355124
2-nonyl-2,3-dihydropyran-6-one
CID 15825660
(2S)-2-pentyl-2,3-dihydropyran-6-one;(2R)-2-pentyl-2,3-dihydropyran-6-one
CID 91936907
(2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one
CID 177482126
(2S)-2-[(4R)-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 52953296
2-(4-methoxynonyl)-2,3-dihydropyran-6-one
CID 75972408
2-(2-hydroxy-6-phenylhexyl)-2,3-dihydropyran-6-one
CID 74817578
henicos-7-en-6-ol
CID 91409967
octacos-21-en-10-ol
CID 163011476
(3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one
CID 154140005
(2R)-2-[(2S,4S,6S)-2,4,6-trihydroxyheptyl]-2,3-dihydropyran-6-one
CID 11184129
(Z)-4-hydroxyoctadec-9-enal
CID 173341795

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one (CID 122178737) is (2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one is CCCCCCCC(O)CCCCCCC/C=C/[C@H](O)C[C@H]1CC=CC(=O)O1.
What is the InChIKey of (2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one?
The InChIKey is KAEZJRFEUHJZBA-YPEMNQAQSA-N. The full InChI is InChI=1S/C24H42O4/c1-2-3-4-8-11-15-21(25)16-12-9-6-5-7-10-13-17-22(26)20-23-18-14-19-24(27)28-23/h13-14,17,19,21-23,25-26H,2-12,15-16,18,20H2,1H3/b17-13+/t21?,22-,23+/m0/s1.
What are the key properties of (2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one?
(2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one has a molecular weight of 394.60 g/mol, XLogP of 5.62, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 122178737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).