(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trityloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C33H40O4Si — CID 11958139

IUPAC(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trityloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H40O4Si/c1-32(2,3)38(4,5)37-30-22-29-27(21-31(34)36-29)28(30)23-35-33(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,27-30H,21-23H2,1-5H3/t27-,28-,29+,30-/m1/s1
InChIKeyHPQJSBPBJHOGAT-GKIKGMKOSA-N
MW528.77 g/mol
LogP7.34
Rot. Bonds8

About (3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trityloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trityloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 11958139) has the molecular formula C33H40O4Si and a molecular weight of 528.77 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trityloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trityloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID11958139
Molecular FormulaC33H40O4Si
Molecular Weight528.77 g/mol
Exact Mass528.27
IUPAC Name(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trityloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H40O4Si/c1-32(2,3)38(4,5)37-30-22-29-27(21-31(34)36-29)28(30)23-35-33(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,27-30H,21-23H2,1-5H3/t27-,28-,29+,30-/m1/s1
InChIKeyHPQJSBPBJHOGAT-GKIKGMKOSA-N
XLogP7.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.77
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trityloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trityloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 11958139) is (3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trityloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trityloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trityloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trityloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is HPQJSBPBJHOGAT-GKIKGMKOSA-N. The full InChI is InChI=1S/C33H40O4Si/c1-32(2,3)38(4,5)37-30-22-29-27(21-31(34)36-29)28(30)23-35-33(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,27-30H,21-23H2,1-5H3/t27-,28-,29+,30-/m1/s1.
What are the key properties of (3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trityloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trityloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 528.77 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trityloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 11958139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).