(3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C35H41ClO6Si — CID 22951510

About (3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 22951510) has the molecular formula C35H41ClO6Si and a molecular weight of 621.25 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

• Compound Name: (3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• PubChem CID: 22951510
• Molecular Formula: C35H41ClO6Si
• Molecular Weight: 621.25 g/mol
• Exact Mass: 620.24
• IUPAC Name: (3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• SMILES: CC(C)(C)[Si](O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CCC1(COc2cccc(Cl)c2)OCCO1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H41ClO6Si/c1-34(2,3)43(27-13-6-4-7-14-27,28-15-8-5-9-16-28)42-32-23-31-30(22-33(37)41-31)29(32)17-18-35(39-19-20-40-35)24-38-26-12-10-11-25(36)21-26/h4-16,21,29-32H,17-20,22-24H2,1-3H3/t29-,30-,31+,32-/m1/s1
• InChIKey: XSVYAYIRIKHWDX-FEFKUCBWSA-N
• XLogP: 6.14
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.25
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The IUPAC name of (3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 22951510) is (3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

What is the SMILES notation for (3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The canonical SMILES for (3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(C)(C)[Si](O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CCC1(COc2cccc(Cl)c2)OCCO1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The InChIKey is XSVYAYIRIKHWDX-FEFKUCBWSA-N. The full InChI is InChI=1S/C35H41ClO6Si/c1-34(2,3)43(27-13-6-4-7-14-27,28-15-8-5-9-16-28)42-32-23-31-30(22-33(37)41-31)29(32)17-18-35(39-19-20-40-35)24-38-26-12-10-11-25(36)21-26/h4-16,21,29-32H,17-20,22-24H2,1-3H3/t29-,30-,31+,32-/m1/s1.

What are the key properties of (3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

(3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 621.25 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 22951510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).