methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate

C22H39IO6Si — CID 70529964

IUPACmethyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
SMILESCOC(=O)CCCC(I)C1C[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)C[C@@H]2O1
InChIInChI=1S/C22H39IO6Si/c1-14(24)28-19-12-18-15(16(19)13-27-30(6,7)22(2,3)4)11-20(29-18)17(23)9-8-10-21(25)26-5/h15-20H,8-13H2,1-7H3/t15-,16-,17?,18+,19-,20?/m1/s1
InChIKeyDGGJTLKWDSJTAO-MWJOQKTBSA-N
MW554.54 g/mol
LogP4.88
Rot. Bonds9

About methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate

methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate (PubChem CID 70529964) has the molecular formula C22H39IO6Si and a molecular weight of 554.54 g/mol. Its IUPAC name is methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
PubChem CID70529964
Molecular FormulaC22H39IO6Si
Molecular Weight554.54 g/mol
Exact Mass554.16
IUPAC Namemethyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
SMILESCOC(=O)CCCC(I)C1C[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)C[C@@H]2O1
InChIInChI=1S/C22H39IO6Si/c1-14(24)28-19-12-18-15(16(19)13-27-30(6,7)22(2,3)4)11-20(29-18)17(23)9-8-10-21(25)26-5/h15-20H,8-13H2,1-7H3/t15-,16-,17?,18+,19-,20?/m1/s1
InChIKeyDGGJTLKWDSJTAO-MWJOQKTBSA-N
XLogP4.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?
The IUPAC name of methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate (CID 70529964) is methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate.
What is the SMILES notation for methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?
The canonical SMILES for methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate is COC(=O)CCCC(I)C1C[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)C[C@@H]2O1.
What is the InChIKey of methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?
The InChIKey is DGGJTLKWDSJTAO-MWJOQKTBSA-N. The full InChI is InChI=1S/C22H39IO6Si/c1-14(24)28-19-12-18-15(16(19)13-27-30(6,7)22(2,3)4)11-20(29-18)17(23)9-8-10-21(25)26-5/h15-20H,8-13H2,1-7H3/t15-,16-,17?,18+,19-,20?/m1/s1.
What are the key properties of methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate?
methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate has a molecular weight of 554.54 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate is sourced from PubChem (CID 70529964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).