methyl (E)-2-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate

C20H35NO7Si — CID 135767003

IUPACmethyl (E)-2-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate
SMILES[H]/N=C(C(\C(=O)OC)=C(\C)O)/[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H35NO7Si/c1-11(22)13(18(23)24-7)14(21)16-17-15(27-20(5,6)28-17)12(26-16)10-25-29(8,9)19(2,3)4/h12,15-17,21-22H,10H2,1-9H3/b13-11+,21-14+/t12-,15-,16-,17-/m1/s1
InChIKeyKJYXYJWBGVMXPK-MQJMXYCRSA-N
MW429.59 g/mol
LogP3.32
Rot. Bonds6

About methyl (E)-2-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate

methyl (E)-2-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate (PubChem CID 135767003) has the molecular formula C20H35NO7Si and a molecular weight of 429.59 g/mol. Its IUPAC name is methyl (E)-2-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate
PubChem CID135767003
Molecular FormulaC20H35NO7Si
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Namemethyl (E)-2-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate
SMILES[H]/N=C(C(\C(=O)OC)=C(\C)O)/[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H35NO7Si/c1-11(22)13(18(23)24-7)14(21)16-17-15(27-20(5,6)28-17)12(26-16)10-25-29(8,9)19(2,3)4/h12,15-17,21-22H,10H2,1-9H3/b13-11+,21-14+/t12-,15-,16-,17-/m1/s1
InChIKeyKJYXYJWBGVMXPK-MQJMXYCRSA-N
XLogP3.32
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate?
The IUPAC name of methyl (E)-2-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate (CID 135767003) is methyl (E)-2-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (E)-2-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (E)-2-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate is [H]/N=C(C(\C(=O)OC)=C(\C)O)/[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl (E)-2-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate?
The InChIKey is KJYXYJWBGVMXPK-MQJMXYCRSA-N. The full InChI is InChI=1S/C20H35NO7Si/c1-11(22)13(18(23)24-7)14(21)16-17-15(27-20(5,6)28-17)12(26-16)10-25-29(8,9)19(2,3)4/h12,15-17,21-22H,10H2,1-9H3/b13-11+,21-14+/t12-,15-,16-,17-/m1/s1.
What are the key properties of methyl (E)-2-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate?
methyl (E)-2-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate has a molecular weight of 429.59 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135767003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).