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

C14H16INO4 — CID 143169896

IUPAC(3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESC[C@@H]1OC(=O)[C@@H]2[C@H]1C(CO)ON2Cc1ccccc1I
InChIInChI=1S/C14H16INO4/c1-8-12-11(7-17)20-16(13(12)14(18)19-8)6-9-4-2-3-5-10(9)15/h2-5,8,11-13,17H,6-7H2,1H3/t8-,11?,12+,13-/m0/s1
InChIKeyQBVQKEAGSSGVHS-WZOJZANDSA-N
MW389.19 g/mol
LogP1.33
Rot. Bonds3

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

(3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (PubChem CID 143169896) has the molecular formula C14H16INO4 and a molecular weight of 389.19 g/mol. Its IUPAC name is (3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.

Molecular Properties

Compound Name(3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
PubChem CID143169896
Molecular FormulaC14H16INO4
Molecular Weight389.19 g/mol
Exact Mass389.01
IUPAC Name(3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESC[C@@H]1OC(=O)[C@@H]2[C@H]1C(CO)ON2Cc1ccccc1I
InChIInChI=1S/C14H16INO4/c1-8-12-11(7-17)20-16(13(12)14(18)19-8)6-9-4-2-3-5-10(9)15/h2-5,8,11-13,17H,6-7H2,1H3/t8-,11?,12+,13-/m0/s1
InChIKeyQBVQKEAGSSGVHS-WZOJZANDSA-N
XLogP1.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;[(3R,3aR,4S,6aS)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methyl methanesulfonate
CID 159375223
(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
tert-butyl 2-[(3R,3aS,4S,6aR)-1-benzyl-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]acetate
CID 10569663
(3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 143170130
(3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;ethane
CID 143170129
(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
4-methyl-1-[(2-methylphenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 143170364
(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol;N-[(3-iodophenyl)methyl]-2-methoxy-2-oxoethanimine oxide
CID 159493199
(3S)-4-[(2-iodophenyl)methyl]-3-methylmorpholin-2-one
CID 124638076
tert-butyl 2-[(3R,3aS,4S,6aR)-1-benzhydryl-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]acetate
CID 10836048
tert-butyl 2-[(3R,3aR,4S,6aS)-4-methyl-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]acetate
CID 10689946
tert-butyl 2-[(3S,3aS,4S,6aR)-4-methyl-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]acetate
CID 10618588

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The IUPAC name of (3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (CID 143169896) is (3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.
What is the SMILES notation for (3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The canonical SMILES for (3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is C[C@@H]1OC(=O)[C@@H]2[C@H]1C(CO)ON2Cc1ccccc1I.
What is the InChIKey of (3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The InChIKey is QBVQKEAGSSGVHS-WZOJZANDSA-N. The full InChI is InChI=1S/C14H16INO4/c1-8-12-11(7-17)20-16(13(12)14(18)19-8)6-9-4-2-3-5-10(9)15/h2-5,8,11-13,17H,6-7H2,1H3/t8-,11?,12+,13-/m0/s1.
What are the key properties of (3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
(3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one has a molecular weight of 389.19 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is sourced from PubChem (CID 143169896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).