(3R,3aR,4S,6aS)-1-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

C21H31BrFNO5Si — CID 58419653

IUPAC(3R,3aR,4S,6aS)-1-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESCOc1c(Br)cc(F)cc1CN1O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]2[C@H](C)OC(=O)[C@H]21
InChIInChI=1S/C21H31BrFNO5Si/c1-12-17-16(11-27-30(6,7)21(2,3)4)29-24(18(17)20(25)28-12)10-13-8-14(23)9-15(22)19(13)26-5/h8-9,12,16-18H,10-11H2,1-7H3/t12-,16-,17+,18-/m0/s1
InChIKeyLFRNBAICAFQKLH-BIMQEMHKSA-N
MW504.47 g/mol
LogP4.66
Rot. Bonds6

About (3R,3aR,4S,6aS)-1-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

(3R,3aR,4S,6aS)-1-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (PubChem CID 58419653) has the molecular formula C21H31BrFNO5Si and a molecular weight of 504.47 g/mol. Its IUPAC name is (3R,3aR,4S,6aS)-1-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.

Molecular Properties

Compound Name(3R,3aR,4S,6aS)-1-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
PubChem CID58419653
Molecular FormulaC21H31BrFNO5Si
Molecular Weight504.47 g/mol
Exact Mass503.11
IUPAC Name(3R,3aR,4S,6aS)-1-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESCOc1c(Br)cc(F)cc1CN1O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]2[C@H](C)OC(=O)[C@H]21
InChIInChI=1S/C21H31BrFNO5Si/c1-12-17-16(11-27-30(6,7)21(2,3)4)29-24(18(17)20(25)28-12)10-13-8-14(23)9-15(22)19(13)26-5/h8-9,12,16-18H,10-11H2,1-7H3/t12-,16-,17+,18-/m0/s1
InChIKeyLFRNBAICAFQKLH-BIMQEMHKSA-N
XLogP4.66
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 54.66
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)-1-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-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)-1-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The IUPAC name of (3R,3aR,4S,6aS)-1-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (CID 58419653) is (3R,3aR,4S,6aS)-1-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-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)-1-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The canonical SMILES for (3R,3aR,4S,6aS)-1-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is COc1c(Br)cc(F)cc1CN1O[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)-1-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The InChIKey is LFRNBAICAFQKLH-BIMQEMHKSA-N. The full InChI is InChI=1S/C21H31BrFNO5Si/c1-12-17-16(11-27-30(6,7)21(2,3)4)29-24(18(17)20(25)28-12)10-13-8-14(23)9-15(22)19(13)26-5/h8-9,12,16-18H,10-11H2,1-7H3/t12-,16-,17+,18-/m0/s1.
What are the key properties of (3R,3aR,4S,6aS)-1-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
(3R,3aR,4S,6aS)-1-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one has a molecular weight of 504.47 g/mol, XLogP of 4.66, 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)-1-[(3-bromo-5-fluoro-2-methoxyphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is sourced from PubChem (CID 58419653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).