methyl (3S)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate

C22H33NO6Si — CID 25215880

IUPACmethyl (3S)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate
SMILESCOC(=O)C[C@H](CC(=O)N1OC[C@H]2COc3ccccc3[C@H]21)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H33NO6Si/c1-22(2,3)30(5,6)29-16(12-20(25)26-4)11-19(24)23-21-15(14-28-23)13-27-18-10-8-7-9-17(18)21/h7-10,15-16,21H,11-14H2,1-6H3/t15-,16+,21+/m1/s1
InChIKeyJJHDJDZPCBGVDA-XFQAVAEZSA-N
MW435.59 g/mol
LogP3.85
Rot. Bonds6

About methyl (3S)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate

methyl (3S)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate (PubChem CID 25215880) has the molecular formula C22H33NO6Si and a molecular weight of 435.59 g/mol. Its IUPAC name is methyl (3S)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (3S)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate
PubChem CID25215880
Molecular FormulaC22H33NO6Si
Molecular Weight435.59 g/mol
Exact Mass435.21
IUPAC Namemethyl (3S)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate
SMILESCOC(=O)C[C@H](CC(=O)N1OC[C@H]2COc3ccccc3[C@H]21)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H33NO6Si/c1-22(2,3)30(5,6)29-16(12-20(25)26-4)11-19(24)23-21-15(14-28-23)13-27-18-10-8-7-9-17(18)21/h7-10,15-16,21H,11-14H2,1-6H3/t15-,16+,21+/m1/s1
InChIKeyJJHDJDZPCBGVDA-XFQAVAEZSA-N
XLogP3.85
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3S)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate?
The IUPAC name of methyl (3S)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate (CID 25215880) is methyl (3S)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate.
What is the SMILES notation for methyl (3S)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate?
The canonical SMILES for methyl (3S)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate is COC(=O)C[C@H](CC(=O)N1OC[C@H]2COc3ccccc3[C@H]21)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3S)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate?
The InChIKey is JJHDJDZPCBGVDA-XFQAVAEZSA-N. The full InChI is InChI=1S/C22H33NO6Si/c1-22(2,3)30(5,6)29-16(12-20(25)26-4)11-19(24)23-21-15(14-28-23)13-27-18-10-8-7-9-17(18)21/h7-10,15-16,21H,11-14H2,1-6H3/t15-,16+,21+/m1/s1.
What are the key properties of methyl (3S)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate?
methyl (3S)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate has a molecular weight of 435.59 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-[(3aR,9bS)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate is sourced from PubChem (CID 25215880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).