(5R)-5-[(1R)-1,3-dihydroxy-2-oxoicosa-8,11,14-trienyl]-3-hydroxyoxolane-2,4-dione

C24H36O7 — CID 57007838

IUPAC(5R)-5-[(1R)-1,3-dihydroxy-2-oxoicosa-8,11,14-trienyl]-3-hydroxyoxolane-2,4-dione
SMILESCCCCCC=CCC=CCC=CCCCCC(O)C(=O)[C@H](O)[C@H]1OC(=O)C(O)C1=O
InChIInChI=1S/C24H36O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)19(26)20(27)23-21(28)22(29)24(30)31-23/h6-7,9-10,12-13,18,20,22-23,25,27,29H,2-5,8,11,14-17H2,1H3/t18?,20-,22?,23+/m0/s1
InChIKeyIMMAAOIPUVJRJO-RHTFQXPESA-N
MW436.55 g/mol
LogP2.72
Rot. Bonds16

About (5R)-5-[(1R)-1,3-dihydroxy-2-oxoicosa-8,11,14-trienyl]-3-hydroxyoxolane-2,4-dione

(5R)-5-[(1R)-1,3-dihydroxy-2-oxoicosa-8,11,14-trienyl]-3-hydroxyoxolane-2,4-dione (PubChem CID 57007838) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is (5R)-5-[(1R)-1,3-dihydroxy-2-oxoicosa-8,11,14-trienyl]-3-hydroxyoxolane-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(1R)-1,3-dihydroxy-2-oxoicosa-8,11,14-trienyl]-3-hydroxyoxolane-2,4-dione
PubChem CID57007838
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Name(5R)-5-[(1R)-1,3-dihydroxy-2-oxoicosa-8,11,14-trienyl]-3-hydroxyoxolane-2,4-dione
SMILESCCCCCC=CCC=CCC=CCCCCC(O)C(=O)[C@H](O)[C@H]1OC(=O)C(O)C1=O
InChIInChI=1S/C24H36O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)19(26)20(27)23-21(28)22(29)24(30)31-23/h6-7,9-10,12-13,18,20,22-23,25,27,29H,2-5,8,11,14-17H2,1H3/t18?,20-,22?,23+/m0/s1
InChIKeyIMMAAOIPUVJRJO-RHTFQXPESA-N
XLogP2.72
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R)-1,3-dihydroxy-2-oxoicosa-8,11,14-trienyl]-3-hydroxyoxolane-2,4-dione?
The IUPAC name of (5R)-5-[(1R)-1,3-dihydroxy-2-oxoicosa-8,11,14-trienyl]-3-hydroxyoxolane-2,4-dione (CID 57007838) is (5R)-5-[(1R)-1,3-dihydroxy-2-oxoicosa-8,11,14-trienyl]-3-hydroxyoxolane-2,4-dione.
What is the SMILES notation for (5R)-5-[(1R)-1,3-dihydroxy-2-oxoicosa-8,11,14-trienyl]-3-hydroxyoxolane-2,4-dione?
The canonical SMILES for (5R)-5-[(1R)-1,3-dihydroxy-2-oxoicosa-8,11,14-trienyl]-3-hydroxyoxolane-2,4-dione is CCCCCC=CCC=CCC=CCCCCC(O)C(=O)[C@H](O)[C@H]1OC(=O)C(O)C1=O.
What is the InChIKey of (5R)-5-[(1R)-1,3-dihydroxy-2-oxoicosa-8,11,14-trienyl]-3-hydroxyoxolane-2,4-dione?
The InChIKey is IMMAAOIPUVJRJO-RHTFQXPESA-N. The full InChI is InChI=1S/C24H36O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)19(26)20(27)23-21(28)22(29)24(30)31-23/h6-7,9-10,12-13,18,20,22-23,25,27,29H,2-5,8,11,14-17H2,1H3/t18?,20-,22?,23+/m0/s1.
What are the key properties of (5R)-5-[(1R)-1,3-dihydroxy-2-oxoicosa-8,11,14-trienyl]-3-hydroxyoxolane-2,4-dione?
(5R)-5-[(1R)-1,3-dihydroxy-2-oxoicosa-8,11,14-trienyl]-3-hydroxyoxolane-2,4-dione has a molecular weight of 436.55 g/mol, XLogP of 2.72, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R)-1,3-dihydroxy-2-oxoicosa-8,11,14-trienyl]-3-hydroxyoxolane-2,4-dione is sourced from PubChem (CID 57007838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).