(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[1-(3-iodophenyl)ethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

C15H18INO4 — CID 58597948

IUPAC(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[1-(3-iodophenyl)ethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESCC(c1cccc(I)c1)N1O[C@@H](CO)[C@H]2[C@H](C)OC(=O)[C@H]21
InChIInChI=1S/C15H18INO4/c1-8(10-4-3-5-11(16)6-10)17-14-13(12(7-18)21-17)9(2)20-15(14)19/h3-6,8-9,12-14,18H,7H2,1-2H3/t8?,9-,12-,13+,14-/m0/s1
InChIKeyMVURQGZFYRVVSM-LQZJROHJSA-N
MW403.22 g/mol
LogP1.89
Rot. Bonds3

About (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[1-(3-iodophenyl)ethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[1-(3-iodophenyl)ethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (PubChem CID 58597948) has the molecular formula C15H18INO4 and a molecular weight of 403.22 g/mol. Its IUPAC name is (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[1-(3-iodophenyl)ethyl]-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-[1-(3-iodophenyl)ethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
PubChem CID58597948
Molecular FormulaC15H18INO4
Molecular Weight403.22 g/mol
Exact Mass403.03
IUPAC Name(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[1-(3-iodophenyl)ethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESCC(c1cccc(I)c1)N1O[C@@H](CO)[C@H]2[C@H](C)OC(=O)[C@H]21
InChIInChI=1S/C15H18INO4/c1-8(10-4-3-5-11(16)6-10)17-14-13(12(7-18)21-17)9(2)20-15(14)19/h3-6,8-9,12-14,18H,7H2,1-2H3/t8?,9-,12-,13+,14-/m0/s1
InChIKeyMVURQGZFYRVVSM-LQZJROHJSA-N
XLogP1.89
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[1-(3-iodophenyl)ethyl]-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-[1-(3-iodophenyl)ethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (CID 58597948) is (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[1-(3-iodophenyl)ethyl]-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-[1-(3-iodophenyl)ethyl]-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-[1-(3-iodophenyl)ethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is CC(c1cccc(I)c1)N1O[C@@H](CO)[C@H]2[C@H](C)OC(=O)[C@H]21.
What is the InChIKey of (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[1-(3-iodophenyl)ethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The InChIKey is MVURQGZFYRVVSM-LQZJROHJSA-N. The full InChI is InChI=1S/C15H18INO4/c1-8(10-4-3-5-11(16)6-10)17-14-13(12(7-18)21-17)9(2)20-15(14)19/h3-6,8-9,12-14,18H,7H2,1-2H3/t8?,9-,12-,13+,14-/m0/s1.
What are the key properties of (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[1-(3-iodophenyl)ethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[1-(3-iodophenyl)ethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one has a molecular weight of 403.22 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[1-(3-iodophenyl)ethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is sourced from PubChem (CID 58597948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).