(3aR,4S,5S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C24H29FO3Si — CID 12073620

IUPAC(3aR,4S,5S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](OC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@@H]1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29FO3Si/c1-24(2,3)29(17-10-6-4-7-11-17,18-12-8-5-9-13-18)27-16-20-19-14-23(26)28-22(19)15-21(20)25/h4-13,19-22H,14-16H2,1-3H3/t19-,20-,21+,22+/m1/s1
InChIKeyICMDJQNVBUZZGZ-CZYKHXBRSA-N
MW412.58 g/mol
LogP3.85
Rot. Bonds5

About (3aR,4S,5S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,5S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 12073620) has the molecular formula C24H29FO3Si and a molecular weight of 412.58 g/mol. Its IUPAC name is (3aR,4S,5S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID12073620
Molecular FormulaC24H29FO3Si
Molecular Weight412.58 g/mol
Exact Mass412.19
IUPAC Name(3aR,4S,5S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](OC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@@H]1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29FO3Si/c1-24(2,3)29(17-10-6-4-7-11-17,18-12-8-5-9-13-18)27-16-20-19-14-23(26)28-22(19)15-21(20)25/h4-13,19-22H,14-16H2,1-3H3/t19-,20-,21+,22+/m1/s1
InChIKeyICMDJQNVBUZZGZ-CZYKHXBRSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4S,5S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 12073620) is (3aR,4S,5S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(C)(C)[Si](OC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@@H]1F)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aR,4S,5S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is ICMDJQNVBUZZGZ-CZYKHXBRSA-N. The full InChI is InChI=1S/C24H29FO3Si/c1-24(2,3)29(17-10-6-4-7-11-17,18-12-8-5-9-13-18)27-16-20-19-14-23(26)28-22(19)15-21(20)25/h4-13,19-22H,14-16H2,1-3H3/t19-,20-,21+,22+/m1/s1.
What are the key properties of (3aR,4S,5S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 412.58 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 12073620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).