methyl (3aR,6S,6aS)-2-(hydroxymethyl)-6a-(iodomethyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate

C21H39IO5Si — CID 154707327

IUPACmethyl (3aR,6S,6aS)-2-(hydroxymethyl)-6a-(iodomethyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@]1(CI)OC(CO)C2
InChIInChI=1S/C21H39IO5Si/c1-14(2)28(15(3)4,16(5)6)26-12-17-8-9-20(19(24)25-7)10-18(11-23)27-21(17,20)13-22/h14-18,23H,8-13H2,1-7H3/t17-,18?,20-,21-/m0/s1
InChIKeyWFKVDIWYNWETKI-DVMLBRBMSA-N
MW526.53 g/mol
LogP4.70
Rot. Bonds9

About methyl (3aR,6S,6aS)-2-(hydroxymethyl)-6a-(iodomethyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate

methyl (3aR,6S,6aS)-2-(hydroxymethyl)-6a-(iodomethyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate (PubChem CID 154707327) has the molecular formula C21H39IO5Si and a molecular weight of 526.53 g/mol. Its IUPAC name is methyl (3aR,6S,6aS)-2-(hydroxymethyl)-6a-(iodomethyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6S,6aS)-2-(hydroxymethyl)-6a-(iodomethyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate
PubChem CID154707327
Molecular FormulaC21H39IO5Si
Molecular Weight526.53 g/mol
Exact Mass526.16
IUPAC Namemethyl (3aR,6S,6aS)-2-(hydroxymethyl)-6a-(iodomethyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@]1(CI)OC(CO)C2
InChIInChI=1S/C21H39IO5Si/c1-14(2)28(15(3)4,16(5)6)26-12-17-8-9-20(19(24)25-7)10-18(11-23)27-21(17,20)13-22/h14-18,23H,8-13H2,1-7H3/t17-,18?,20-,21-/m0/s1
InChIKeyWFKVDIWYNWETKI-DVMLBRBMSA-N
XLogP4.70
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3aR,6S,6aS)-2-(hydroxymethyl)-6a-(iodomethyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate with MolForge

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Related Compounds

(5R,9R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one
CID 135009534
(3aR,4S,5R,6aS)-4-tert-butyl-6a-(dimethylsilyloxymethyl)-5-hydroxy-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 173419935
(3aS,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-(hydroxymethyl)-3a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
CID 25179746

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6S,6aS)-2-(hydroxymethyl)-6a-(iodomethyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate?
The IUPAC name of methyl (3aR,6S,6aS)-2-(hydroxymethyl)-6a-(iodomethyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate (CID 154707327) is methyl (3aR,6S,6aS)-2-(hydroxymethyl)-6a-(iodomethyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate.
What is the SMILES notation for methyl (3aR,6S,6aS)-2-(hydroxymethyl)-6a-(iodomethyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate?
The canonical SMILES for methyl (3aR,6S,6aS)-2-(hydroxymethyl)-6a-(iodomethyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate is COC(=O)[C@@]12CC[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@]1(CI)OC(CO)C2.
What is the InChIKey of methyl (3aR,6S,6aS)-2-(hydroxymethyl)-6a-(iodomethyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate?
The InChIKey is WFKVDIWYNWETKI-DVMLBRBMSA-N. The full InChI is InChI=1S/C21H39IO5Si/c1-14(2)28(15(3)4,16(5)6)26-12-17-8-9-20(19(24)25-7)10-18(11-23)27-21(17,20)13-22/h14-18,23H,8-13H2,1-7H3/t17-,18?,20-,21-/m0/s1.
What are the key properties of methyl (3aR,6S,6aS)-2-(hydroxymethyl)-6a-(iodomethyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate?
methyl (3aR,6S,6aS)-2-(hydroxymethyl)-6a-(iodomethyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate has a molecular weight of 526.53 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6S,6aS)-2-(hydroxymethyl)-6a-(iodomethyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate is sourced from PubChem (CID 154707327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).