(3S,6R,7S,7aS)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-iodomethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C20H32INO4 — CID 70308992

IUPAC(3S,6R,7S,7aS)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-iodomethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCCCC[C@@H]1OC[C@]2([C@@H](I)[C@@H]3C=CCCC3)N1C(=O)[C@H](CCO)[C@]2(C)O
InChIInChI=1S/C20H32INO4/c1-3-4-10-16-22-18(24)15(11-12-23)19(2,25)20(22,13-26-16)17(21)14-8-6-5-7-9-14/h6,8,14-17,23,25H,3-5,7,9-13H2,1-2H3/t14-,15+,16+,17+,19+,20-/m1/s1
InChIKeyVKJXDURKCMHXBT-PUDAJJFRSA-N
MW477.38 g/mol
LogP3.02
Rot. Bonds7

About (3S,6R,7S,7aS)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-iodomethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(3S,6R,7S,7aS)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-iodomethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 70308992) has the molecular formula C20H32INO4 and a molecular weight of 477.38 g/mol. Its IUPAC name is (3S,6R,7S,7aS)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-iodomethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,6R,7S,7aS)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-iodomethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID70308992
Molecular FormulaC20H32INO4
Molecular Weight477.38 g/mol
Exact Mass477.14
IUPAC Name(3S,6R,7S,7aS)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-iodomethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCCCC[C@@H]1OC[C@]2([C@@H](I)[C@@H]3C=CCCC3)N1C(=O)[C@H](CCO)[C@]2(C)O
InChIInChI=1S/C20H32INO4/c1-3-4-10-16-22-18(24)15(11-12-23)19(2,25)20(22,13-26-16)17(21)14-8-6-5-7-9-14/h6,8,14-17,23,25H,3-5,7,9-13H2,1-2H3/t14-,15+,16+,17+,19+,20-/m1/s1
InChIKeyVKJXDURKCMHXBT-PUDAJJFRSA-N
XLogP3.02
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,6R,7S,7aS)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-iodomethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-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 (3S,6R,7S,7aS)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-iodomethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3S,6R,7S,7aS)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-iodomethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 70308992) is (3S,6R,7S,7aS)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-iodomethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3S,6R,7S,7aS)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-iodomethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3S,6R,7S,7aS)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-iodomethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is CCCC[C@@H]1OC[C@]2([C@@H](I)[C@@H]3C=CCCC3)N1C(=O)[C@H](CCO)[C@]2(C)O.
What is the InChIKey of (3S,6R,7S,7aS)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-iodomethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is VKJXDURKCMHXBT-PUDAJJFRSA-N. The full InChI is InChI=1S/C20H32INO4/c1-3-4-10-16-22-18(24)15(11-12-23)19(2,25)20(22,13-26-16)17(21)14-8-6-5-7-9-14/h6,8,14-17,23,25H,3-5,7,9-13H2,1-2H3/t14-,15+,16+,17+,19+,20-/m1/s1.
What are the key properties of (3S,6R,7S,7aS)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-iodomethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3S,6R,7S,7aS)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-iodomethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 477.38 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,7aS)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-iodomethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 70308992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).