(4R,5S)-4-[(2S)-3-methyl-2-(oxan-2-yloxy)but-3-enyl]-5-(2-methylprop-2-enyl)oxolan-2-one

C18H28O4 — CID 23255219

IUPAC(4R,5S)-4-[(2S)-3-methyl-2-(oxan-2-yloxy)but-3-enyl]-5-(2-methylprop-2-enyl)oxolan-2-one
SMILESC=C(C)C[C@@H]1OC(=O)C[C@H]1C[C@H](OC1CCCCO1)C(=C)C
InChIInChI=1S/C18H28O4/c1-12(2)9-16-14(11-17(19)21-16)10-15(13(3)4)22-18-7-5-6-8-20-18/h14-16,18H,1,3,5-11H2,2,4H3/t14-,15+,16+,18?/m1/s1
InChIKeyBKCGRPKVTCUOQL-PGQZYJQNSA-N
MW308.42 g/mol
LogP3.76
Rot. Bonds7

About (4R,5S)-4-[(2S)-3-methyl-2-(oxan-2-yloxy)but-3-enyl]-5-(2-methylprop-2-enyl)oxolan-2-one

(4R,5S)-4-[(2S)-3-methyl-2-(oxan-2-yloxy)but-3-enyl]-5-(2-methylprop-2-enyl)oxolan-2-one (PubChem CID 23255219) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (4R,5S)-4-[(2S)-3-methyl-2-(oxan-2-yloxy)but-3-enyl]-5-(2-methylprop-2-enyl)oxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-[(2S)-3-methyl-2-(oxan-2-yloxy)but-3-enyl]-5-(2-methylprop-2-enyl)oxolan-2-one
PubChem CID23255219
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(4R,5S)-4-[(2S)-3-methyl-2-(oxan-2-yloxy)but-3-enyl]-5-(2-methylprop-2-enyl)oxolan-2-one
SMILESC=C(C)C[C@@H]1OC(=O)C[C@H]1C[C@H](OC1CCCCO1)C(=C)C
InChIInChI=1S/C18H28O4/c1-12(2)9-16-14(11-17(19)21-16)10-15(13(3)4)22-18-7-5-6-8-20-18/h14-16,18H,1,3,5-11H2,2,4H3/t14-,15+,16+,18?/m1/s1
InChIKeyBKCGRPKVTCUOQL-PGQZYJQNSA-N
XLogP3.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4R,5S)-4-[(2S)-3-methyl-2-(oxan-2-yloxy)but-3-enyl]-5-(2-methylprop-2-enyl)oxolan-2-one?
The IUPAC name of (4R,5S)-4-[(2S)-3-methyl-2-(oxan-2-yloxy)but-3-enyl]-5-(2-methylprop-2-enyl)oxolan-2-one (CID 23255219) is (4R,5S)-4-[(2S)-3-methyl-2-(oxan-2-yloxy)but-3-enyl]-5-(2-methylprop-2-enyl)oxolan-2-one.
What is the SMILES notation for (4R,5S)-4-[(2S)-3-methyl-2-(oxan-2-yloxy)but-3-enyl]-5-(2-methylprop-2-enyl)oxolan-2-one?
The canonical SMILES for (4R,5S)-4-[(2S)-3-methyl-2-(oxan-2-yloxy)but-3-enyl]-5-(2-methylprop-2-enyl)oxolan-2-one is C=C(C)C[C@@H]1OC(=O)C[C@H]1C[C@H](OC1CCCCO1)C(=C)C.
What is the InChIKey of (4R,5S)-4-[(2S)-3-methyl-2-(oxan-2-yloxy)but-3-enyl]-5-(2-methylprop-2-enyl)oxolan-2-one?
The InChIKey is BKCGRPKVTCUOQL-PGQZYJQNSA-N. The full InChI is InChI=1S/C18H28O4/c1-12(2)9-16-14(11-17(19)21-16)10-15(13(3)4)22-18-7-5-6-8-20-18/h14-16,18H,1,3,5-11H2,2,4H3/t14-,15+,16+,18?/m1/s1.
What are the key properties of (4R,5S)-4-[(2S)-3-methyl-2-(oxan-2-yloxy)but-3-enyl]-5-(2-methylprop-2-enyl)oxolan-2-one?
(4R,5S)-4-[(2S)-3-methyl-2-(oxan-2-yloxy)but-3-enyl]-5-(2-methylprop-2-enyl)oxolan-2-one has a molecular weight of 308.42 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[(2S)-3-methyl-2-(oxan-2-yloxy)but-3-enyl]-5-(2-methylprop-2-enyl)oxolan-2-one is sourced from PubChem (CID 23255219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).