(3aS,4R,6S,7S,7aR)-6-ethoxy-7-iodo-1,4-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one

C10H16INO4 — CID 134861516

IUPAC(3aS,4R,6S,7S,7aR)-6-ethoxy-7-iodo-1,4-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
SMILESCCO[C@H]1O[C@H](C)[C@H]2OC(=O)N(C)[C@H]2[C@@H]1I
InChIInChI=1S/C10H16INO4/c1-4-14-9-6(11)7-8(5(2)15-9)16-10(13)12(7)3/h5-9H,4H2,1-3H3/t5-,6+,7+,8-,9+/m1/s1
InChIKeyCMYJAAHFPJJPGQ-NXRLNHOXSA-N
MW341.15 g/mol
LogP1.39
Rot. Bonds2

About (3aS,4R,6S,7S,7aR)-6-ethoxy-7-iodo-1,4-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one

(3aS,4R,6S,7S,7aR)-6-ethoxy-7-iodo-1,4-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one (PubChem CID 134861516) has the molecular formula C10H16INO4 and a molecular weight of 341.15 g/mol. Its IUPAC name is (3aS,4R,6S,7S,7aR)-6-ethoxy-7-iodo-1,4-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,4R,6S,7S,7aR)-6-ethoxy-7-iodo-1,4-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
PubChem CID134861516
Molecular FormulaC10H16INO4
Molecular Weight341.15 g/mol
Exact Mass341.01
IUPAC Name(3aS,4R,6S,7S,7aR)-6-ethoxy-7-iodo-1,4-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
SMILESCCO[C@H]1O[C@H](C)[C@H]2OC(=O)N(C)[C@H]2[C@@H]1I
InChIInChI=1S/C10H16INO4/c1-4-14-9-6(11)7-8(5(2)15-9)16-10(13)12(7)3/h5-9H,4H2,1-3H3/t5-,6+,7+,8-,9+/m1/s1
InChIKeyCMYJAAHFPJJPGQ-NXRLNHOXSA-N
XLogP1.39
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 51.39
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'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,7S,7aR)-6-ethoxy-7-iodo-1,4-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,4R,6S,7S,7aR)-6-ethoxy-7-iodo-1,4-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one (CID 134861516) is (3aS,4R,6S,7S,7aR)-6-ethoxy-7-iodo-1,4-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,4R,6S,7S,7aR)-6-ethoxy-7-iodo-1,4-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,4R,6S,7S,7aR)-6-ethoxy-7-iodo-1,4-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one is CCO[C@H]1O[C@H](C)[C@H]2OC(=O)N(C)[C@H]2[C@@H]1I.
What is the InChIKey of (3aS,4R,6S,7S,7aR)-6-ethoxy-7-iodo-1,4-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The InChIKey is CMYJAAHFPJJPGQ-NXRLNHOXSA-N. The full InChI is InChI=1S/C10H16INO4/c1-4-14-9-6(11)7-8(5(2)15-9)16-10(13)12(7)3/h5-9H,4H2,1-3H3/t5-,6+,7+,8-,9+/m1/s1.
What are the key properties of (3aS,4R,6S,7S,7aR)-6-ethoxy-7-iodo-1,4-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
(3aS,4R,6S,7S,7aR)-6-ethoxy-7-iodo-1,4-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one has a molecular weight of 341.15 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,7S,7aR)-6-ethoxy-7-iodo-1,4-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one is sourced from PubChem (CID 134861516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).