(4S,5R)-4-ethenyl-5-[(2S)-2-hydroxy-2,6-dimethylhept-5-enyl]oxolan-2-one

C15H24O3 — CID 24754801

IUPAC(4S,5R)-4-ethenyl-5-[(2S)-2-hydroxy-2,6-dimethylhept-5-enyl]oxolan-2-one
SMILESC=C[C@@H]1CC(=O)O[C@@H]1C[C@@](C)(O)CCC=C(C)C
InChIInChI=1S/C15H24O3/c1-5-12-9-14(16)18-13(12)10-15(4,17)8-6-7-11(2)3/h5,7,12-13,17H,1,6,8-10H2,2-4H3/t12-,13-,15+/m1/s1
InChIKeyBJCQBKCQLWTCSZ-NFAWXSAZSA-N
MW252.35 g/mol
LogP2.99
Rot. Bonds6

About (4S,5R)-4-ethenyl-5-[(2S)-2-hydroxy-2,6-dimethylhept-5-enyl]oxolan-2-one

(4S,5R)-4-ethenyl-5-[(2S)-2-hydroxy-2,6-dimethylhept-5-enyl]oxolan-2-one (PubChem CID 24754801) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4S,5R)-4-ethenyl-5-[(2S)-2-hydroxy-2,6-dimethylhept-5-enyl]oxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-ethenyl-5-[(2S)-2-hydroxy-2,6-dimethylhept-5-enyl]oxolan-2-one
PubChem CID24754801
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4S,5R)-4-ethenyl-5-[(2S)-2-hydroxy-2,6-dimethylhept-5-enyl]oxolan-2-one
SMILESC=C[C@@H]1CC(=O)O[C@@H]1C[C@@](C)(O)CCC=C(C)C
InChIInChI=1S/C15H24O3/c1-5-12-9-14(16)18-13(12)10-15(4,17)8-6-7-11(2)3/h5,7,12-13,17H,1,6,8-10H2,2-4H3/t12-,13-,15+/m1/s1
InChIKeyBJCQBKCQLWTCSZ-NFAWXSAZSA-N
XLogP2.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-ethenyl-5-[(2S)-2-hydroxy-2,6-dimethylhept-5-enyl]oxolan-2-one?
The IUPAC name of (4S,5R)-4-ethenyl-5-[(2S)-2-hydroxy-2,6-dimethylhept-5-enyl]oxolan-2-one (CID 24754801) is (4S,5R)-4-ethenyl-5-[(2S)-2-hydroxy-2,6-dimethylhept-5-enyl]oxolan-2-one.
What is the SMILES notation for (4S,5R)-4-ethenyl-5-[(2S)-2-hydroxy-2,6-dimethylhept-5-enyl]oxolan-2-one?
The canonical SMILES for (4S,5R)-4-ethenyl-5-[(2S)-2-hydroxy-2,6-dimethylhept-5-enyl]oxolan-2-one is C=C[C@@H]1CC(=O)O[C@@H]1C[C@@](C)(O)CCC=C(C)C.
What is the InChIKey of (4S,5R)-4-ethenyl-5-[(2S)-2-hydroxy-2,6-dimethylhept-5-enyl]oxolan-2-one?
The InChIKey is BJCQBKCQLWTCSZ-NFAWXSAZSA-N. The full InChI is InChI=1S/C15H24O3/c1-5-12-9-14(16)18-13(12)10-15(4,17)8-6-7-11(2)3/h5,7,12-13,17H,1,6,8-10H2,2-4H3/t12-,13-,15+/m1/s1.
What are the key properties of (4S,5R)-4-ethenyl-5-[(2S)-2-hydroxy-2,6-dimethylhept-5-enyl]oxolan-2-one?
(4S,5R)-4-ethenyl-5-[(2S)-2-hydroxy-2,6-dimethylhept-5-enyl]oxolan-2-one has a molecular weight of 252.35 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-ethenyl-5-[(2S)-2-hydroxy-2,6-dimethylhept-5-enyl]oxolan-2-one is sourced from PubChem (CID 24754801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).