(4S,5S)-5-[(1S,2R,4R,5R)-4-[(E)-but-1-enyl]-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one

C18H30O4 — CID 71665569

IUPAC(4S,5S)-5-[(1S,2R,4R,5R)-4-[(E)-but-1-enyl]-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one
SMILESCC/C=C/[C@H]1C[C@](O)(CC)[C@@H]([C@]2(CC)OC(=O)C[C@@H]2O)[C@@H]1C
InChIInChI=1S/C18H30O4/c1-5-8-9-13-11-17(21,6-2)16(12(13)4)18(7-3)14(19)10-15(20)22-18/h8-9,12-14,16,19,21H,5-7,10-11H2,1-4H3/b9-8+/t12-,13+,14+,16+,17-,18-/m1/s1
InChIKeyVUYLBQKFSMHJLC-SZMVJDQQSA-N
MW310.43 g/mol
LogP2.82
Rot. Bonds5

About (4S,5S)-5-[(1S,2R,4R,5R)-4-[(E)-but-1-enyl]-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one

(4S,5S)-5-[(1S,2R,4R,5R)-4-[(E)-but-1-enyl]-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one (PubChem CID 71665569) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (4S,5S)-5-[(1S,2R,4R,5R)-4-[(E)-but-1-enyl]-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-5-[(1S,2R,4R,5R)-4-[(E)-but-1-enyl]-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one
PubChem CID71665569
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(4S,5S)-5-[(1S,2R,4R,5R)-4-[(E)-but-1-enyl]-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one
SMILESCC/C=C/[C@H]1C[C@](O)(CC)[C@@H]([C@]2(CC)OC(=O)C[C@@H]2O)[C@@H]1C
InChIInChI=1S/C18H30O4/c1-5-8-9-13-11-17(21,6-2)16(12(13)4)18(7-3)14(19)10-15(20)22-18/h8-9,12-14,16,19,21H,5-7,10-11H2,1-4H3/b9-8+/t12-,13+,14+,16+,17-,18-/m1/s1
InChIKeyVUYLBQKFSMHJLC-SZMVJDQQSA-N
XLogP2.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,5S)-5-[(1S,2R,4R,5R)-4-[(E)-but-1-enyl]-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[(1S,2R,4R,5R)-4-[(E)-but-1-enyl]-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one?
The IUPAC name of (4S,5S)-5-[(1S,2R,4R,5R)-4-[(E)-but-1-enyl]-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one (CID 71665569) is (4S,5S)-5-[(1S,2R,4R,5R)-4-[(E)-but-1-enyl]-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one.
What is the SMILES notation for (4S,5S)-5-[(1S,2R,4R,5R)-4-[(E)-but-1-enyl]-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one?
The canonical SMILES for (4S,5S)-5-[(1S,2R,4R,5R)-4-[(E)-but-1-enyl]-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one is CC/C=C/[C@H]1C[C@](O)(CC)[C@@H]([C@]2(CC)OC(=O)C[C@@H]2O)[C@@H]1C.
What is the InChIKey of (4S,5S)-5-[(1S,2R,4R,5R)-4-[(E)-but-1-enyl]-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one?
The InChIKey is VUYLBQKFSMHJLC-SZMVJDQQSA-N. The full InChI is InChI=1S/C18H30O4/c1-5-8-9-13-11-17(21,6-2)16(12(13)4)18(7-3)14(19)10-15(20)22-18/h8-9,12-14,16,19,21H,5-7,10-11H2,1-4H3/b9-8+/t12-,13+,14+,16+,17-,18-/m1/s1.
What are the key properties of (4S,5S)-5-[(1S,2R,4R,5R)-4-[(E)-but-1-enyl]-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one?
(4S,5S)-5-[(1S,2R,4R,5R)-4-[(E)-but-1-enyl]-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one has a molecular weight of 310.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[(1S,2R,4R,5R)-4-[(E)-but-1-enyl]-2-ethyl-2-hydroxy-5-methylcyclopentyl]-5-ethyl-4-hydroxyoxolan-2-one is sourced from PubChem (CID 71665569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).