(4aR,6R,7S,8R,8aR)-2,2-ditert-butyl-6-[4-chloro-5-[(4-ethylphenyl)methyl]thiophen-2-yl]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol

C36H59ClO5SSi2 — CID 72696239

IUPAC(4aR,6R,7S,8R,8aR)-2,2-ditert-butyl-6-[4-chloro-5-[(4-ethylphenyl)methyl]thiophen-2-yl]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol
SMILESCCc1ccc(Cc2sc([C@@H]3O[C@@H]4CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]4[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]3O)cc2Cl)cc1
InChIInChI=1S/C36H59ClO5SSi2/c1-14-25-15-17-26(18-16-25)19-29-27(37)20-30(43-29)33-31(38)34(41-44(22(2)3,23(4)5)24(6)7)32-28(40-33)21-39-45(42-32,35(8,9)10)36(11,12)13/h15-18,20,22-24,28,31-34,38H,14,19,21H2,1-13H3/t28-,31+,32-,33+,34-/m1/s1
InChIKeyOLZVYSCCADEPBM-NKCRKRBCSA-N
MW695.56 g/mol
LogP10.37
Rot. Bonds9

About (4aR,6R,7S,8R,8aR)-2,2-ditert-butyl-6-[4-chloro-5-[(4-ethylphenyl)methyl]thiophen-2-yl]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol

(4aR,6R,7S,8R,8aR)-2,2-ditert-butyl-6-[4-chloro-5-[(4-ethylphenyl)methyl]thiophen-2-yl]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol (PubChem CID 72696239) has the molecular formula C36H59ClO5SSi2 and a molecular weight of 695.56 g/mol. Its IUPAC name is (4aR,6R,7S,8R,8aR)-2,2-ditert-butyl-6-[4-chloro-5-[(4-ethylphenyl)methyl]thiophen-2-yl]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol.

Molecular Properties

Compound Name(4aR,6R,7S,8R,8aR)-2,2-ditert-butyl-6-[4-chloro-5-[(4-ethylphenyl)methyl]thiophen-2-yl]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol
PubChem CID72696239
Molecular FormulaC36H59ClO5SSi2
Molecular Weight695.56 g/mol
Exact Mass694.33
IUPAC Name(4aR,6R,7S,8R,8aR)-2,2-ditert-butyl-6-[4-chloro-5-[(4-ethylphenyl)methyl]thiophen-2-yl]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol
SMILESCCc1ccc(Cc2sc([C@@H]3O[C@@H]4CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]4[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]3O)cc2Cl)cc1
InChIInChI=1S/C36H59ClO5SSi2/c1-14-25-15-17-26(18-16-25)19-29-27(37)20-30(43-29)33-31(38)34(41-44(22(2)3,23(4)5)24(6)7)32-28(40-33)21-39-45(42-32,35(8,9)10)36(11,12)13/h15-18,20,22-24,28,31-34,38H,14,19,21H2,1-13H3/t28-,31+,32-,33+,34-/m1/s1
InChIKeyOLZVYSCCADEPBM-NKCRKRBCSA-N
XLogP10.37
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.56
LogP ≤ 510.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aR,6R,7S,8R,8aR)-2,2-ditert-butyl-6-[4-chloro-5-[(4-ethylphenyl)methyl]thiophen-2-yl]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7S,8R,8aR)-2,2-ditert-butyl-6-[4-chloro-5-[(4-ethylphenyl)methyl]thiophen-2-yl]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol?
The IUPAC name of (4aR,6R,7S,8R,8aR)-2,2-ditert-butyl-6-[4-chloro-5-[(4-ethylphenyl)methyl]thiophen-2-yl]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol (CID 72696239) is (4aR,6R,7S,8R,8aR)-2,2-ditert-butyl-6-[4-chloro-5-[(4-ethylphenyl)methyl]thiophen-2-yl]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol.
What is the SMILES notation for (4aR,6R,7S,8R,8aR)-2,2-ditert-butyl-6-[4-chloro-5-[(4-ethylphenyl)methyl]thiophen-2-yl]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol?
The canonical SMILES for (4aR,6R,7S,8R,8aR)-2,2-ditert-butyl-6-[4-chloro-5-[(4-ethylphenyl)methyl]thiophen-2-yl]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol is CCc1ccc(Cc2sc([C@@H]3O[C@@H]4CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]4[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]3O)cc2Cl)cc1.
What is the InChIKey of (4aR,6R,7S,8R,8aR)-2,2-ditert-butyl-6-[4-chloro-5-[(4-ethylphenyl)methyl]thiophen-2-yl]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol?
The InChIKey is OLZVYSCCADEPBM-NKCRKRBCSA-N. The full InChI is InChI=1S/C36H59ClO5SSi2/c1-14-25-15-17-26(18-16-25)19-29-27(37)20-30(43-29)33-31(38)34(41-44(22(2)3,23(4)5)24(6)7)32-28(40-33)21-39-45(42-32,35(8,9)10)36(11,12)13/h15-18,20,22-24,28,31-34,38H,14,19,21H2,1-13H3/t28-,31+,32-,33+,34-/m1/s1.
What are the key properties of (4aR,6R,7S,8R,8aR)-2,2-ditert-butyl-6-[4-chloro-5-[(4-ethylphenyl)methyl]thiophen-2-yl]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol?
(4aR,6R,7S,8R,8aR)-2,2-ditert-butyl-6-[4-chloro-5-[(4-ethylphenyl)methyl]thiophen-2-yl]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol has a molecular weight of 695.56 g/mol, XLogP of 10.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7S,8R,8aR)-2,2-ditert-butyl-6-[4-chloro-5-[(4-ethylphenyl)methyl]thiophen-2-yl]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol is sourced from PubChem (CID 72696239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).