(3R,5R)-3-methyl-5-[2-[(5S)-3-methylidene-5-(3-tritiooxypropyl)oxolan-2-yl]ethyl]oxolan-2-one

C15H24O4 — CID 88555830

IUPAC(3R,5R)-3-methyl-5-[2-[(5S)-3-methylidene-5-(3-tritiooxypropyl)oxolan-2-yl]ethyl]oxolan-2-one
SMILES[3H]OCCC[C@H]1CC(=C)C(CC[C@@H]2C[C@@H](C)C(=O)O2)O1
InChIInChI=1S/C15H24O4/c1-10-8-12(4-3-7-16)18-14(10)6-5-13-9-11(2)15(17)19-13/h11-14,16H,1,3-9H2,2H3/t11-,12+,13-,14?/m1/s1/i16T
InChIKeyCLYGEOSSFQQPTH-SFZSHCTASA-N
MW270.36 g/mol
LogP2.20
Rot. Bonds7

About (3R,5R)-3-methyl-5-[2-[(5S)-3-methylidene-5-(3-tritiooxypropyl)oxolan-2-yl]ethyl]oxolan-2-one

(3R,5R)-3-methyl-5-[2-[(5S)-3-methylidene-5-(3-tritiooxypropyl)oxolan-2-yl]ethyl]oxolan-2-one (PubChem CID 88555830) has the molecular formula C15H24O4 and a molecular weight of 270.36 g/mol. Its IUPAC name is (3R,5R)-3-methyl-5-[2-[(5S)-3-methylidene-5-(3-tritiooxypropyl)oxolan-2-yl]ethyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,5R)-3-methyl-5-[2-[(5S)-3-methylidene-5-(3-tritiooxypropyl)oxolan-2-yl]ethyl]oxolan-2-one
PubChem CID88555830
Molecular FormulaC15H24O4
Molecular Weight270.36 g/mol
Exact Mass270.18
IUPAC Name(3R,5R)-3-methyl-5-[2-[(5S)-3-methylidene-5-(3-tritiooxypropyl)oxolan-2-yl]ethyl]oxolan-2-one
SMILES[3H]OCCC[C@H]1CC(=C)C(CC[C@@H]2C[C@@H](C)C(=O)O2)O1
InChIInChI=1S/C15H24O4/c1-10-8-12(4-3-7-16)18-14(10)6-5-13-9-11(2)15(17)19-13/h11-14,16H,1,3-9H2,2H3/t11-,12+,13-,14?/m1/s1/i16T
InChIKeyCLYGEOSSFQQPTH-SFZSHCTASA-N
XLogP2.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-methyl-5-[2-[(5S)-3-methylidene-5-(3-tritiooxypropyl)oxolan-2-yl]ethyl]oxolan-2-one?
The IUPAC name of (3R,5R)-3-methyl-5-[2-[(5S)-3-methylidene-5-(3-tritiooxypropyl)oxolan-2-yl]ethyl]oxolan-2-one (CID 88555830) is (3R,5R)-3-methyl-5-[2-[(5S)-3-methylidene-5-(3-tritiooxypropyl)oxolan-2-yl]ethyl]oxolan-2-one.
What is the SMILES notation for (3R,5R)-3-methyl-5-[2-[(5S)-3-methylidene-5-(3-tritiooxypropyl)oxolan-2-yl]ethyl]oxolan-2-one?
The canonical SMILES for (3R,5R)-3-methyl-5-[2-[(5S)-3-methylidene-5-(3-tritiooxypropyl)oxolan-2-yl]ethyl]oxolan-2-one is [3H]OCCC[C@H]1CC(=C)C(CC[C@@H]2C[C@@H](C)C(=O)O2)O1.
What is the InChIKey of (3R,5R)-3-methyl-5-[2-[(5S)-3-methylidene-5-(3-tritiooxypropyl)oxolan-2-yl]ethyl]oxolan-2-one?
The InChIKey is CLYGEOSSFQQPTH-SFZSHCTASA-N. The full InChI is InChI=1S/C15H24O4/c1-10-8-12(4-3-7-16)18-14(10)6-5-13-9-11(2)15(17)19-13/h11-14,16H,1,3-9H2,2H3/t11-,12+,13-,14?/m1/s1/i16T.
What are the key properties of (3R,5R)-3-methyl-5-[2-[(5S)-3-methylidene-5-(3-tritiooxypropyl)oxolan-2-yl]ethyl]oxolan-2-one?
(3R,5R)-3-methyl-5-[2-[(5S)-3-methylidene-5-(3-tritiooxypropyl)oxolan-2-yl]ethyl]oxolan-2-one has a molecular weight of 270.36 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-methyl-5-[2-[(5S)-3-methylidene-5-(3-tritiooxypropyl)oxolan-2-yl]ethyl]oxolan-2-one is sourced from PubChem (CID 88555830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).