[(3R,3aR,4S,6aS)-1-[(3-bromo-6-chloro-2-methoxyphenyl)methyl]-4-methyl-6-methylidene-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methoxy-tert-butyl-dimethylsilane

C22H33BrClNO4Si — CID 90155523

IUPAC[(3R,3aR,4S,6aS)-1-[(3-bromo-6-chloro-2-methoxyphenyl)methyl]-4-methyl-6-methylidene-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methoxy-tert-butyl-dimethylsilane
SMILESC=C1O[C@@H](C)[C@@H]2[C@H](CO[Si](C)(C)C(C)(C)C)ON(Cc3c(Cl)ccc(Br)c3OC)[C@H]12
InChIInChI=1S/C22H33BrClNO4Si/c1-13-19-18(12-27-30(7,8)22(3,4)5)29-25(20(19)14(2)28-13)11-15-17(24)10-9-16(23)21(15)26-6/h9-10,13,18-20H,2,11-12H2,1,3-8H3/t13-,18-,19+,20+/m0/s1
InChIKeyLVJZITQAXOZOET-YGHPHNMRSA-N
MW518.95 g/mol
LogP6.17
Rot. Bonds6

About [(3R,3aR,4S,6aS)-1-[(3-bromo-6-chloro-2-methoxyphenyl)methyl]-4-methyl-6-methylidene-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methoxy-tert-butyl-dimethylsilane

[(3R,3aR,4S,6aS)-1-[(3-bromo-6-chloro-2-methoxyphenyl)methyl]-4-methyl-6-methylidene-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 90155523) has the molecular formula C22H33BrClNO4Si and a molecular weight of 518.95 g/mol. Its IUPAC name is [(3R,3aR,4S,6aS)-1-[(3-bromo-6-chloro-2-methoxyphenyl)methyl]-4-methyl-6-methylidene-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3R,3aR,4S,6aS)-1-[(3-bromo-6-chloro-2-methoxyphenyl)methyl]-4-methyl-6-methylidene-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID90155523
Molecular FormulaC22H33BrClNO4Si
Molecular Weight518.95 g/mol
Exact Mass517.11
IUPAC Name[(3R,3aR,4S,6aS)-1-[(3-bromo-6-chloro-2-methoxyphenyl)methyl]-4-methyl-6-methylidene-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methoxy-tert-butyl-dimethylsilane
SMILESC=C1O[C@@H](C)[C@@H]2[C@H](CO[Si](C)(C)C(C)(C)C)ON(Cc3c(Cl)ccc(Br)c3OC)[C@H]12
InChIInChI=1S/C22H33BrClNO4Si/c1-13-19-18(12-27-30(7,8)22(3,4)5)29-25(20(19)14(2)28-13)11-15-17(24)10-9-16(23)21(15)26-6/h9-10,13,18-20H,2,11-12H2,1,3-8H3/t13-,18-,19+,20+/m0/s1
InChIKeyLVJZITQAXOZOET-YGHPHNMRSA-N
XLogP6.17
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.95
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,4S,6aS)-1-[(3-bromo-6-chloro-2-methoxyphenyl)methyl]-4-methyl-6-methylidene-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3R,3aR,4S,6aS)-1-[(3-bromo-6-chloro-2-methoxyphenyl)methyl]-4-methyl-6-methylidene-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methoxy-tert-butyl-dimethylsilane (CID 90155523) is [(3R,3aR,4S,6aS)-1-[(3-bromo-6-chloro-2-methoxyphenyl)methyl]-4-methyl-6-methylidene-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3R,3aR,4S,6aS)-1-[(3-bromo-6-chloro-2-methoxyphenyl)methyl]-4-methyl-6-methylidene-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3R,3aR,4S,6aS)-1-[(3-bromo-6-chloro-2-methoxyphenyl)methyl]-4-methyl-6-methylidene-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methoxy-tert-butyl-dimethylsilane is C=C1O[C@@H](C)[C@@H]2[C@H](CO[Si](C)(C)C(C)(C)C)ON(Cc3c(Cl)ccc(Br)c3OC)[C@H]12.
What is the InChIKey of [(3R,3aR,4S,6aS)-1-[(3-bromo-6-chloro-2-methoxyphenyl)methyl]-4-methyl-6-methylidene-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is LVJZITQAXOZOET-YGHPHNMRSA-N. The full InChI is InChI=1S/C22H33BrClNO4Si/c1-13-19-18(12-27-30(7,8)22(3,4)5)29-25(20(19)14(2)28-13)11-15-17(24)10-9-16(23)21(15)26-6/h9-10,13,18-20H,2,11-12H2,1,3-8H3/t13-,18-,19+,20+/m0/s1.
What are the key properties of [(3R,3aR,4S,6aS)-1-[(3-bromo-6-chloro-2-methoxyphenyl)methyl]-4-methyl-6-methylidene-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methoxy-tert-butyl-dimethylsilane?
[(3R,3aR,4S,6aS)-1-[(3-bromo-6-chloro-2-methoxyphenyl)methyl]-4-methyl-6-methylidene-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 518.95 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,4S,6aS)-1-[(3-bromo-6-chloro-2-methoxyphenyl)methyl]-4-methyl-6-methylidene-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 90155523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).