(3R,3aR,4S,6aS)-1-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-oxopropan-1-imine oxide;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol

C49H76Br2N2O10Si2 — CID 158067851

IUPAC(3R,3aR,4S,6aS)-1-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-oxopropan-1-imine oxide;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol
SMILESCC(=O)/C=[N+](\[O-])Cc1cccc(Br)c1OCC1CC1.C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)ON2Cc1cccc(Br)c1OCC1CC1.C[C@H](O)/C=C\CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H36BrNO5Si.C14H16BrNO3.C11H24O2Si/c1-15-20-19(14-29-32(5,6)24(2,3)4)31-26(21(20)23(27)30-15)12-17-8-7-9-18(25)22(17)28-13-16-10-11-16;1-10(17)7-16(18)8-12-3-2-4-13(15)14(12)19-9-11-5-6-11;1-10(12)8-7-9-13-14(5,6)11(2,3)4/h7-9,15-16,19-21H,10-14H2,1-6H3;2-4,7,11H,5-6,8-9H2,1H3;7-8,10,12H,9H2,1-6H3/b;16-7-;8-7-/t15-,19-,20+,21-;;10-/m0.0/s1
InChIKeyFLLLWPXOYSWRLC-UJKQMAABSA-N
MW1069.13 g/mol
LogP11.16
Rot. Bonds18

About (3R,3aR,4S,6aS)-1-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-oxopropan-1-imine oxide;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol

(3R,3aR,4S,6aS)-1-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-oxopropan-1-imine oxide;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol (PubChem CID 158067851) has the molecular formula C49H76Br2N2O10Si2 and a molecular weight of 1069.13 g/mol. Its IUPAC name is (3R,3aR,4S,6aS)-1-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-oxopropan-1-imine oxide;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol.

Molecular Properties

Compound Name(3R,3aR,4S,6aS)-1-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-oxopropan-1-imine oxide;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol
PubChem CID158067851
Molecular FormulaC49H76Br2N2O10Si2
Molecular Weight1069.13 g/mol
Exact Mass1066.34
IUPAC Name(3R,3aR,4S,6aS)-1-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-oxopropan-1-imine oxide;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol
SMILESCC(=O)/C=[N+](\[O-])Cc1cccc(Br)c1OCC1CC1.C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)ON2Cc1cccc(Br)c1OCC1CC1.C[C@H](O)/C=C\CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H36BrNO5Si.C14H16BrNO3.C11H24O2Si/c1-15-20-19(14-29-32(5,6)24(2,3)4)31-26(21(20)23(27)30-15)12-17-8-7-9-18(25)22(17)28-13-16-10-11-16;1-10(17)7-16(18)8-12-3-2-4-13(15)14(12)19-9-11-5-6-11;1-10(12)8-7-9-13-14(5,6)11(2,3)4/h7-9,15-16,19-21H,10-14H2,1-6H3;2-4,7,11H,5-6,8-9H2,1H3;7-8,10,12H,9H2,1-6H3/b;16-7-;8-7-/t15-,19-,20+,21-;;10-/m0.0/s1
InChIKeyFLLLWPXOYSWRLC-UJKQMAABSA-N
XLogP11.16
TPSA139.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.13
LogP ≤ 511.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol;N-[(3-iodophenyl)methyl]-2-methoxy-2-oxoethanimine oxide
CID 159493199
(3R,3aR,4S,6aS)-1-[(3-bromo-6-fluoro-2-methylphenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[(3-bromo-6-fluoro-2-methoxyphenyl)methyl]hydroxylamine;[(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-yl] propanoate
CID 161418884
(3R,3aR,4S,6aS)-1-[(3-bromo-6-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 59724578
(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
4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-3-nitrobenzoic acid
CID 58597817
N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-methoxy-2-oxoethanimine oxide;methane;methyl 2-oxoacetate
CID 162057313
(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
[(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
2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid
CID 117458880
(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(4R,5R)-2-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 160747694
tert-butyl 2-[(3R,3aS,4S,6aR)-1-benzyl-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]acetate
CID 10569663
(3aR,4S,6aS)-3-(hydroxymethyl)-1-[(2-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 143169896

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4S,6aS)-1-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-oxopropan-1-imine oxide;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol?
The IUPAC name of (3R,3aR,4S,6aS)-1-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-oxopropan-1-imine oxide;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol (CID 158067851) is (3R,3aR,4S,6aS)-1-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-oxopropan-1-imine oxide;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol.
What is the SMILES notation for (3R,3aR,4S,6aS)-1-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-oxopropan-1-imine oxide;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol?
The canonical SMILES for (3R,3aR,4S,6aS)-1-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-oxopropan-1-imine oxide;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol is CC(=O)/C=[N+](\[O-])Cc1cccc(Br)c1OCC1CC1.C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)ON2Cc1cccc(Br)c1OCC1CC1.C[C@H](O)/C=C\CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,3aR,4S,6aS)-1-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-oxopropan-1-imine oxide;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol?
The InChIKey is FLLLWPXOYSWRLC-UJKQMAABSA-N. The full InChI is InChI=1S/C24H36BrNO5Si.C14H16BrNO3.C11H24O2Si/c1-15-20-19(14-29-32(5,6)24(2,3)4)31-26(21(20)23(27)30-15)12-17-8-7-9-18(25)22(17)28-13-16-10-11-16;1-10(17)7-16(18)8-12-3-2-4-13(15)14(12)19-9-11-5-6-11;1-10(12)8-7-9-13-14(5,6)11(2,3)4/h7-9,15-16,19-21H,10-14H2,1-6H3;2-4,7,11H,5-6,8-9H2,1H3;7-8,10,12H,9H2,1-6H3/b;16-7-;8-7-/t15-,19-,20+,21-;;10-/m0.0/s1.
What are the key properties of (3R,3aR,4S,6aS)-1-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-oxopropan-1-imine oxide;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol?
(3R,3aR,4S,6aS)-1-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-oxopropan-1-imine oxide;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol has a molecular weight of 1069.13 g/mol, XLogP of 11.16, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4S,6aS)-1-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-2-oxopropan-1-imine oxide;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol is sourced from PubChem (CID 158067851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).