(3aR,4R,6R,6aS)-6-(3-iodopropyl)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole

C15H18INO3 — CID 134885466

IUPAC(3aR,4R,6R,6aS)-6-(3-iodopropyl)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole
SMILESCO[C@@H]1O[C@H](CCCI)[C@H]2OC(c3ccccc3)=N[C@@H]12
InChIInChI=1S/C15H18INO3/c1-18-15-12-13(11(19-15)8-5-9-16)20-14(17-12)10-6-3-2-4-7-10/h2-4,6-7,11-13,15H,5,8-9H2,1H3/t11-,12-,13-,15-/m1/s1
InChIKeyPSFBOYPXTRAVDL-RGCMKSIDSA-N
MW387.22 g/mol
LogP2.79
Rot. Bonds5

About (3aR,4R,6R,6aS)-6-(3-iodopropyl)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole

(3aR,4R,6R,6aS)-6-(3-iodopropyl)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole (PubChem CID 134885466) has the molecular formula C15H18INO3 and a molecular weight of 387.22 g/mol. Its IUPAC name is (3aR,4R,6R,6aS)-6-(3-iodopropyl)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,4R,6R,6aS)-6-(3-iodopropyl)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole
PubChem CID134885466
Molecular FormulaC15H18INO3
Molecular Weight387.22 g/mol
Exact Mass387.03
IUPAC Name(3aR,4R,6R,6aS)-6-(3-iodopropyl)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole
SMILESCO[C@@H]1O[C@H](CCCI)[C@H]2OC(c3ccccc3)=N[C@@H]12
InChIInChI=1S/C15H18INO3/c1-18-15-12-13(11(19-15)8-5-9-16)20-14(17-12)10-6-3-2-4-7-10/h2-4,6-7,11-13,15H,5,8-9H2,1H3/t11-,12-,13-,15-/m1/s1
InChIKeyPSFBOYPXTRAVDL-RGCMKSIDSA-N
XLogP2.79
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.79
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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Related Compounds

(3aR,5aR,8aR,8bS)-2,2-dimethyl-7-phenyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-e][1,3]benzoxazole
CID 398124
2-[2-[(3aR,6S,6aR)-6-phenylmethoxy-2-[4-(trifluoromethyl)phenyl]-3a,5,6,6a-tetrahydrofuro[3,2-d][1,3]oxazol-5-yl]ethoxy]propan-2-ol
CID 144664794
2-Phenyl-4,5-[5,6-O-isopropylidene-d-glucofuranoso[2,3-d]]-2-oxazolidine
CID 416035
(3aS,6aS)-6-methylidene-2-phenyl-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazole
CID 44464191
(3aS,6E,6aS)-2-phenyl-6-tetradecylidene-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazole
CID 46702810
(4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2,2-dioxide
CID 56851490
N-[[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1-phenylmethanimine oxide
CID 134851525
(3aR,4R,6R,6aS)-4-methoxy-2-phenyl-6-tetradec-4-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole
CID 134977242
(3aS,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 134996987
(3aS,4R,6aR)-2,2-dimethyl-5-oxido-4-(phenylmethoxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 134997108
2-Phenyl-4,5:d-[3-O-benzyl-5,6-O-isopropylidene-d-glucofuranose]-2-oxazoline
CID 562033
propan-2-yl [(4R,5R)-2-[4-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-propan-2-yloxycarbonyloxy-1,3-dioxolan-4-yl] carbonate
CID 67692111

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,6aS)-6-(3-iodopropyl)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole?
The IUPAC name of (3aR,4R,6R,6aS)-6-(3-iodopropyl)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole (CID 134885466) is (3aR,4R,6R,6aS)-6-(3-iodopropyl)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole.
What is the SMILES notation for (3aR,4R,6R,6aS)-6-(3-iodopropyl)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole?
The canonical SMILES for (3aR,4R,6R,6aS)-6-(3-iodopropyl)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole is CO[C@@H]1O[C@H](CCCI)[C@H]2OC(c3ccccc3)=N[C@@H]12.
What is the InChIKey of (3aR,4R,6R,6aS)-6-(3-iodopropyl)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole?
The InChIKey is PSFBOYPXTRAVDL-RGCMKSIDSA-N. The full InChI is InChI=1S/C15H18INO3/c1-18-15-12-13(11(19-15)8-5-9-16)20-14(17-12)10-6-3-2-4-7-10/h2-4,6-7,11-13,15H,5,8-9H2,1H3/t11-,12-,13-,15-/m1/s1.
What are the key properties of (3aR,4R,6R,6aS)-6-(3-iodopropyl)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole?
(3aR,4R,6R,6aS)-6-(3-iodopropyl)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole has a molecular weight of 387.22 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,6aS)-6-(3-iodopropyl)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole is sourced from PubChem (CID 134885466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).