(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(6-fluoro-2-methoxy-3-methylphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

C22H34FNO5Si — CID 143634869

IUPAC(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(6-fluoro-2-methoxy-3-methylphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESCOc1c(C)ccc(F)c1CN1O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]2[C@H](C)OC(=O)[C@H]21
InChIInChI=1S/C22H34FNO5Si/c1-13-9-10-16(23)15(20(13)26-6)11-24-19-18(14(2)28-21(19)25)17(29-24)12-27-30(7,8)22(3,4)5/h9-10,14,17-19H,11-12H2,1-8H3/t14-,17-,18+,19-/m0/s1
InChIKeyPESAFFKSRVJUSM-FZDIXFNVSA-N
MW439.60 g/mol
LogP4.21
Rot. Bonds6

About (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(6-fluoro-2-methoxy-3-methylphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(6-fluoro-2-methoxy-3-methylphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (PubChem CID 143634869) has the molecular formula C22H34FNO5Si and a molecular weight of 439.60 g/mol. Its IUPAC name is (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(6-fluoro-2-methoxy-3-methylphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.

Molecular Properties

Compound Name(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(6-fluoro-2-methoxy-3-methylphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
PubChem CID143634869
Molecular FormulaC22H34FNO5Si
Molecular Weight439.60 g/mol
Exact Mass439.22
IUPAC Name(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(6-fluoro-2-methoxy-3-methylphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESCOc1c(C)ccc(F)c1CN1O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]2[C@H](C)OC(=O)[C@H]21
InChIInChI=1S/C22H34FNO5Si/c1-13-9-10-16(23)15(20(13)26-6)11-24-19-18(14(2)28-21(19)25)17(29-24)12-27-30(7,8)22(3,4)5/h9-10,14,17-19H,11-12H2,1-8H3/t14-,17-,18+,19-/m0/s1
InChIKeyPESAFFKSRVJUSM-FZDIXFNVSA-N
XLogP4.21
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(6-fluoro-2-methoxy-3-methylphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(6-fluoro-2-methoxy-3-methylphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The IUPAC name of (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(6-fluoro-2-methoxy-3-methylphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (CID 143634869) is (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(6-fluoro-2-methoxy-3-methylphenyl)methyl]-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-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(6-fluoro-2-methoxy-3-methylphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The canonical SMILES for (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(6-fluoro-2-methoxy-3-methylphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is COc1c(C)ccc(F)c1CN1O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]2[C@H](C)OC(=O)[C@H]21.
What is the InChIKey of (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(6-fluoro-2-methoxy-3-methylphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The InChIKey is PESAFFKSRVJUSM-FZDIXFNVSA-N. The full InChI is InChI=1S/C22H34FNO5Si/c1-13-9-10-16(23)15(20(13)26-6)11-24-19-18(14(2)28-21(19)25)17(29-24)12-27-30(7,8)22(3,4)5/h9-10,14,17-19H,11-12H2,1-8H3/t14-,17-,18+,19-/m0/s1.
What are the key properties of (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(6-fluoro-2-methoxy-3-methylphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(6-fluoro-2-methoxy-3-methylphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one has a molecular weight of 439.60 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(6-fluoro-2-methoxy-3-methylphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is sourced from PubChem (CID 143634869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).