3,4-dihydroxy-5-tricosyloxolan-2-one

C27H52O4 — CID 78384597

IUPAC3,4-dihydroxy-5-tricosyloxolan-2-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCC1OC(=O)C(O)C1O
InChIInChI=1S/C27H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(28)26(29)27(30)31-24/h24-26,28-29H,2-23H2,1H3
InChIKeySKMYAKYLTBPVNK-UHFFFAOYSA-N
MW440.71 g/mol
LogP7.24
Rot. Bonds22

About 3,4-dihydroxy-5-tricosyloxolan-2-one

3,4-dihydroxy-5-tricosyloxolan-2-one (PubChem CID 78384597) has the molecular formula C27H52O4 and a molecular weight of 440.71 g/mol. Its IUPAC name is 3,4-dihydroxy-5-tricosyloxolan-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-5-tricosyloxolan-2-one
PubChem CID78384597
Molecular FormulaC27H52O4
Molecular Weight440.71 g/mol
Exact Mass440.39
IUPAC Name3,4-dihydroxy-5-tricosyloxolan-2-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCC1OC(=O)C(O)C1O
InChIInChI=1S/C27H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(28)26(29)27(30)31-24/h24-26,28-29H,2-23H2,1H3
InChIKeySKMYAKYLTBPVNK-UHFFFAOYSA-N
XLogP7.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-tricosyloxolan-2-one?
The IUPAC name of 3,4-dihydroxy-5-tricosyloxolan-2-one (CID 78384597) is 3,4-dihydroxy-5-tricosyloxolan-2-one.
What is the SMILES notation for 3,4-dihydroxy-5-tricosyloxolan-2-one?
The canonical SMILES for 3,4-dihydroxy-5-tricosyloxolan-2-one is CCCCCCCCCCCCCCCCCCCCCCCC1OC(=O)C(O)C1O.
What is the InChIKey of 3,4-dihydroxy-5-tricosyloxolan-2-one?
The InChIKey is SKMYAKYLTBPVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(28)26(29)27(30)31-24/h24-26,28-29H,2-23H2,1H3.
What are the key properties of 3,4-dihydroxy-5-tricosyloxolan-2-one?
3,4-dihydroxy-5-tricosyloxolan-2-one has a molecular weight of 440.71 g/mol, XLogP of 7.24, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-tricosyloxolan-2-one is sourced from PubChem (CID 78384597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).