(4S)-3-[(2R,3S,3aS,6aR)-2-ethyl-3a-iodo-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C16H24INO4 — CID 10550090

IUPAC(4S)-3-[(2R,3S,3aS,6aR)-2-ethyl-3a-iodo-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC[C@H]1O[C@@H]2CCC[C@]2(I)[C@@H]1C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C16H24INO4/c1-4-11-13(16(17)7-5-6-12(16)22-11)14(19)18-10(9(2)3)8-21-15(18)20/h9-13H,4-8H2,1-3H3/t10-,11-,12-,13+,16-/m1/s1
InChIKeyUJRHKPVJACFSAF-ZRTFPUAOSA-N
MW421.28 g/mol
LogP3.14
Rot. Bonds3

About (4S)-3-[(2R,3S,3aS,6aR)-2-ethyl-3a-iodo-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2R,3S,3aS,6aR)-2-ethyl-3a-iodo-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 10550090) has the molecular formula C16H24INO4 and a molecular weight of 421.28 g/mol. Its IUPAC name is (4S)-3-[(2R,3S,3aS,6aR)-2-ethyl-3a-iodo-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2R,3S,3aS,6aR)-2-ethyl-3a-iodo-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID10550090
Molecular FormulaC16H24INO4
Molecular Weight421.28 g/mol
Exact Mass421.08
IUPAC Name(4S)-3-[(2R,3S,3aS,6aR)-2-ethyl-3a-iodo-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC[C@H]1O[C@@H]2CCC[C@]2(I)[C@@H]1C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C16H24INO4/c1-4-11-13(16(17)7-5-6-12(16)22-11)14(19)18-10(9(2)3)8-21-15(18)20/h9-13H,4-8H2,1-3H3/t10-,11-,12-,13+,16-/m1/s1
InChIKeyUJRHKPVJACFSAF-ZRTFPUAOSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-3-[(2R,3S,3aS,6aR)-2-ethyl-3a-iodo-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R,3S,3aS,6aR)-2-ethyl-3a-iodo-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2R,3S,3aS,6aR)-2-ethyl-3a-iodo-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 10550090) is (4S)-3-[(2R,3S,3aS,6aR)-2-ethyl-3a-iodo-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2R,3S,3aS,6aR)-2-ethyl-3a-iodo-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2R,3S,3aS,6aR)-2-ethyl-3a-iodo-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC[C@H]1O[C@@H]2CCC[C@]2(I)[C@@H]1C(=O)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(2R,3S,3aS,6aR)-2-ethyl-3a-iodo-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is UJRHKPVJACFSAF-ZRTFPUAOSA-N. The full InChI is InChI=1S/C16H24INO4/c1-4-11-13(16(17)7-5-6-12(16)22-11)14(19)18-10(9(2)3)8-21-15(18)20/h9-13H,4-8H2,1-3H3/t10-,11-,12-,13+,16-/m1/s1.
What are the key properties of (4S)-3-[(2R,3S,3aS,6aR)-2-ethyl-3a-iodo-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2R,3S,3aS,6aR)-2-ethyl-3a-iodo-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 421.28 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R,3S,3aS,6aR)-2-ethyl-3a-iodo-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10550090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).