(5R)-3-hydroxy-5-[(1S)-1-hydroxy-2-octadeca-9,12-dien-4-yloxyethyl]oxolane-2,4-dione

C24H40O6 — CID 91090228

IUPAC(5R)-3-hydroxy-5-[(1S)-1-hydroxy-2-octadeca-9,12-dien-4-yloxyethyl]oxolane-2,4-dione
SMILESCCCCCC=CCC=CCCCCC(CCC)OC[C@H](O)[C@H]1OC(=O)C(O)C1=O
InChIInChI=1S/C24H40O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-19(16-4-2)29-18-20(25)23-21(26)22(27)24(28)30-23/h8-9,11-12,19-20,22-23,25,27H,3-7,10,13-18H2,1-2H3/t19?,20-,22?,23+/m0/s1
InChIKeyAGEMPNBRHSITCN-VNMGMYBJSA-N
MW424.58 g/mol
LogP4.03
Rot. Bonds17

About (5R)-3-hydroxy-5-[(1S)-1-hydroxy-2-octadeca-9,12-dien-4-yloxyethyl]oxolane-2,4-dione

(5R)-3-hydroxy-5-[(1S)-1-hydroxy-2-octadeca-9,12-dien-4-yloxyethyl]oxolane-2,4-dione (PubChem CID 91090228) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is (5R)-3-hydroxy-5-[(1S)-1-hydroxy-2-octadeca-9,12-dien-4-yloxyethyl]oxolane-2,4-dione.

Molecular Properties

Compound Name(5R)-3-hydroxy-5-[(1S)-1-hydroxy-2-octadeca-9,12-dien-4-yloxyethyl]oxolane-2,4-dione
PubChem CID91090228
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Name(5R)-3-hydroxy-5-[(1S)-1-hydroxy-2-octadeca-9,12-dien-4-yloxyethyl]oxolane-2,4-dione
SMILESCCCCCC=CCC=CCCCCC(CCC)OC[C@H](O)[C@H]1OC(=O)C(O)C1=O
InChIInChI=1S/C24H40O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-19(16-4-2)29-18-20(25)23-21(26)22(27)24(28)30-23/h8-9,11-12,19-20,22-23,25,27H,3-7,10,13-18H2,1-2H3/t19?,20-,22?,23+/m0/s1
InChIKeyAGEMPNBRHSITCN-VNMGMYBJSA-N
XLogP4.03
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-hydroxy-5-[(1S)-1-hydroxy-2-octadeca-9,12-dien-4-yloxyethyl]oxolane-2,4-dione?
The IUPAC name of (5R)-3-hydroxy-5-[(1S)-1-hydroxy-2-octadeca-9,12-dien-4-yloxyethyl]oxolane-2,4-dione (CID 91090228) is (5R)-3-hydroxy-5-[(1S)-1-hydroxy-2-octadeca-9,12-dien-4-yloxyethyl]oxolane-2,4-dione.
What is the SMILES notation for (5R)-3-hydroxy-5-[(1S)-1-hydroxy-2-octadeca-9,12-dien-4-yloxyethyl]oxolane-2,4-dione?
The canonical SMILES for (5R)-3-hydroxy-5-[(1S)-1-hydroxy-2-octadeca-9,12-dien-4-yloxyethyl]oxolane-2,4-dione is CCCCCC=CCC=CCCCCC(CCC)OC[C@H](O)[C@H]1OC(=O)C(O)C1=O.
What is the InChIKey of (5R)-3-hydroxy-5-[(1S)-1-hydroxy-2-octadeca-9,12-dien-4-yloxyethyl]oxolane-2,4-dione?
The InChIKey is AGEMPNBRHSITCN-VNMGMYBJSA-N. The full InChI is InChI=1S/C24H40O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-19(16-4-2)29-18-20(25)23-21(26)22(27)24(28)30-23/h8-9,11-12,19-20,22-23,25,27H,3-7,10,13-18H2,1-2H3/t19?,20-,22?,23+/m0/s1.
What are the key properties of (5R)-3-hydroxy-5-[(1S)-1-hydroxy-2-octadeca-9,12-dien-4-yloxyethyl]oxolane-2,4-dione?
(5R)-3-hydroxy-5-[(1S)-1-hydroxy-2-octadeca-9,12-dien-4-yloxyethyl]oxolane-2,4-dione has a molecular weight of 424.58 g/mol, XLogP of 4.03, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-hydroxy-5-[(1S)-1-hydroxy-2-octadeca-9,12-dien-4-yloxyethyl]oxolane-2,4-dione is sourced from PubChem (CID 91090228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).