(3S,3aR,6R,6aS)-3,6-diphenyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole

C20H21NO2 — CID 10662521

IUPAC(3S,3aR,6R,6aS)-3,6-diphenyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole
SMILESC=CC[C@]12NO[C@H](c3ccccc3)[C@H]1CO[C@@H]2c1ccccc1
InChIInChI=1S/C20H21NO2/c1-2-13-20-17(14-22-19(20)16-11-7-4-8-12-16)18(23-21-20)15-9-5-3-6-10-15/h2-12,17-19,21H,1,13-14H2/t17-,18-,19-,20+/m1/s1
InChIKeyBRMUVPIZYVQHFI-WTGUMLROSA-N
MW307.39 g/mol
LogP3.97
Rot. Bonds4

About (3S,3aR,6R,6aS)-3,6-diphenyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole

(3S,3aR,6R,6aS)-3,6-diphenyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole (PubChem CID 10662521) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3S,3aR,6R,6aS)-3,6-diphenyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole.

Molecular Properties

Compound Name(3S,3aR,6R,6aS)-3,6-diphenyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole
PubChem CID10662521
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name(3S,3aR,6R,6aS)-3,6-diphenyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole
SMILESC=CC[C@]12NO[C@H](c3ccccc3)[C@H]1CO[C@@H]2c1ccccc1
InChIInChI=1S/C20H21NO2/c1-2-13-20-17(14-22-19(20)16-11-7-4-8-12-16)18(23-21-20)15-9-5-3-6-10-15/h2-12,17-19,21H,1,13-14H2/t17-,18-,19-,20+/m1/s1
InChIKeyBRMUVPIZYVQHFI-WTGUMLROSA-N
XLogP3.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aR,6R,6aS)-3,6-diphenyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aS)-3,6-diphenyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole?
The IUPAC name of (3S,3aR,6R,6aS)-3,6-diphenyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole (CID 10662521) is (3S,3aR,6R,6aS)-3,6-diphenyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole.
What is the SMILES notation for (3S,3aR,6R,6aS)-3,6-diphenyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole?
The canonical SMILES for (3S,3aR,6R,6aS)-3,6-diphenyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole is C=CC[C@]12NO[C@H](c3ccccc3)[C@H]1CO[C@@H]2c1ccccc1.
What is the InChIKey of (3S,3aR,6R,6aS)-3,6-diphenyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole?
The InChIKey is BRMUVPIZYVQHFI-WTGUMLROSA-N. The full InChI is InChI=1S/C20H21NO2/c1-2-13-20-17(14-22-19(20)16-11-7-4-8-12-16)18(23-21-20)15-9-5-3-6-10-15/h2-12,17-19,21H,1,13-14H2/t17-,18-,19-,20+/m1/s1.
What are the key properties of (3S,3aR,6R,6aS)-3,6-diphenyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole?
(3S,3aR,6R,6aS)-3,6-diphenyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole has a molecular weight of 307.39 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aS)-3,6-diphenyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole is sourced from PubChem (CID 10662521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).