(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2Z,4E)-4-iodo-3-methoxyhepta-2,4,6-trienyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

C15H20INO5 — CID 59725155

IUPAC(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2Z,4E)-4-iodo-3-methoxyhepta-2,4,6-trienyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESC=C/C=C(I)\C(=C\CN1O[C@@H](CO)[C@H]2[C@H](C)OC(=O)[C@H]21)OC
InChIInChI=1S/C15H20INO5/c1-4-5-10(16)11(20-3)6-7-17-14-13(12(8-18)22-17)9(2)21-15(14)19/h4-6,9,12-14,18H,1,7-8H2,2-3H3/b10-5+,11-6-/t9-,12-,13+,14-/m0/s1
InChIKeyKWMFUDUFPLDSBZ-DVZXKOOQSA-N
MW421.23 g/mol
LogP1.56
Rot. Bonds6

About (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2Z,4E)-4-iodo-3-methoxyhepta-2,4,6-trienyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2Z,4E)-4-iodo-3-methoxyhepta-2,4,6-trienyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (PubChem CID 59725155) has the molecular formula C15H20INO5 and a molecular weight of 421.23 g/mol. Its IUPAC name is (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2Z,4E)-4-iodo-3-methoxyhepta-2,4,6-trienyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.

Molecular Properties

Compound Name(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2Z,4E)-4-iodo-3-methoxyhepta-2,4,6-trienyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
PubChem CID59725155
Molecular FormulaC15H20INO5
Molecular Weight421.23 g/mol
Exact Mass421.04
IUPAC Name(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2Z,4E)-4-iodo-3-methoxyhepta-2,4,6-trienyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESC=C/C=C(I)\C(=C\CN1O[C@@H](CO)[C@H]2[C@H](C)OC(=O)[C@H]21)OC
InChIInChI=1S/C15H20INO5/c1-4-5-10(16)11(20-3)6-7-17-14-13(12(8-18)22-17)9(2)21-15(14)19/h4-6,9,12-14,18H,1,7-8H2,2-3H3/b10-5+,11-6-/t9-,12-,13+,14-/m0/s1
InChIKeyKWMFUDUFPLDSBZ-DVZXKOOQSA-N
XLogP1.56
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2Z,4E)-4-iodo-3-methoxyhepta-2,4,6-trienyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The IUPAC name of (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2Z,4E)-4-iodo-3-methoxyhepta-2,4,6-trienyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (CID 59725155) is (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2Z,4E)-4-iodo-3-methoxyhepta-2,4,6-trienyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.
What is the SMILES notation for (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2Z,4E)-4-iodo-3-methoxyhepta-2,4,6-trienyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The canonical SMILES for (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2Z,4E)-4-iodo-3-methoxyhepta-2,4,6-trienyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is C=C/C=C(I)\C(=C\CN1O[C@@H](CO)[C@H]2[C@H](C)OC(=O)[C@H]21)OC.
What is the InChIKey of (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2Z,4E)-4-iodo-3-methoxyhepta-2,4,6-trienyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The InChIKey is KWMFUDUFPLDSBZ-DVZXKOOQSA-N. The full InChI is InChI=1S/C15H20INO5/c1-4-5-10(16)11(20-3)6-7-17-14-13(12(8-18)22-17)9(2)21-15(14)19/h4-6,9,12-14,18H,1,7-8H2,2-3H3/b10-5+,11-6-/t9-,12-,13+,14-/m0/s1.
What are the key properties of (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2Z,4E)-4-iodo-3-methoxyhepta-2,4,6-trienyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2Z,4E)-4-iodo-3-methoxyhepta-2,4,6-trienyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one has a molecular weight of 421.23 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2Z,4E)-4-iodo-3-methoxyhepta-2,4,6-trienyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is sourced from PubChem (CID 59725155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).