methyl 2-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(phenylmethoxycarbonylamino)acetate

C25H39NO8Si — CID 21356494

IUPACmethyl 2-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(phenylmethoxycarbonylamino)acetate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C25H39NO8Si/c1-24(2,3)35(7,8)31-15-17-19-21(34-25(4,5)33-19)20(32-17)18(22(27)29-6)26-23(28)30-14-16-12-10-9-11-13-16/h9-13,17-21H,14-15H2,1-8H3,(H,26,28)/t17-,18?,19-,20+,21-/m1/s1
InChIKeyZOCIKBJANLAIOU-JPGZLTHCSA-N
MW509.67 g/mol
LogP3.76
Rot. Bonds8

About methyl 2-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(phenylmethoxycarbonylamino)acetate

methyl 2-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 21356494) has the molecular formula C25H39NO8Si and a molecular weight of 509.67 g/mol. Its IUPAC name is methyl 2-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Namemethyl 2-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(phenylmethoxycarbonylamino)acetate
PubChem CID21356494
Molecular FormulaC25H39NO8Si
Molecular Weight509.67 g/mol
Exact Mass509.24
IUPAC Namemethyl 2-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(phenylmethoxycarbonylamino)acetate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C25H39NO8Si/c1-24(2,3)35(7,8)31-15-17-19-21(34-25(4,5)33-19)20(32-17)18(22(27)29-6)26-23(28)30-14-16-12-10-9-11-13-16/h9-13,17-21H,14-15H2,1-8H3,(H,26,28)/t17-,18?,19-,20+,21-/m1/s1
InChIKeyZOCIKBJANLAIOU-JPGZLTHCSA-N
XLogP3.76
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(phenylmethoxycarbonylamino)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of methyl 2-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(phenylmethoxycarbonylamino)acetate (CID 21356494) is methyl 2-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for methyl 2-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for methyl 2-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(phenylmethoxycarbonylamino)acetate is COC(=O)C(NC(=O)OCc1ccccc1)[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 2-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is ZOCIKBJANLAIOU-JPGZLTHCSA-N. The full InChI is InChI=1S/C25H39NO8Si/c1-24(2,3)35(7,8)31-15-17-19-21(34-25(4,5)33-19)20(32-17)18(22(27)29-6)26-23(28)30-14-16-12-10-9-11-13-16/h9-13,17-21H,14-15H2,1-8H3,(H,26,28)/t17-,18?,19-,20+,21-/m1/s1.
What are the key properties of methyl 2-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(phenylmethoxycarbonylamino)acetate?
methyl 2-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 509.67 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 21356494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).