(3R,3aR,6R)-6-[6-chloro-5-(4-phenylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C31H35ClN2O5Si — CID 90435114

IUPAC(3R,3aR,6R)-6-[6-chloro-5-(4-phenylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESC[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3C2OC[C@H]3O)cc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc21
InChIInChI=1S/C31H35ClN2O5Si/c1-40(2,3)14-13-36-19-34-25-15-23(32)29(22-11-9-21(10-12-22)20-7-5-4-6-8-20)33-24(25)16-28(34)39-27-18-38-30-26(35)17-37-31(27)30/h4-12,15-16,26-27,30-31,35H,13-14,17-19H2,1-3H3/t26-,27-,30-,31?/m1/s1
InChIKeyPVZUGISUAHHHCE-SIVHTROOSA-N
MW579.17 g/mol
LogP6.24
Rot. Bonds9

About (3R,3aR,6R)-6-[6-chloro-5-(4-phenylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R)-6-[6-chloro-5-(4-phenylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 90435114) has the molecular formula C31H35ClN2O5Si and a molecular weight of 579.17 g/mol. Its IUPAC name is (3R,3aR,6R)-6-[6-chloro-5-(4-phenylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3R,3aR,6R)-6-[6-chloro-5-(4-phenylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID90435114
Molecular FormulaC31H35ClN2O5Si
Molecular Weight579.17 g/mol
Exact Mass578.20
IUPAC Name(3R,3aR,6R)-6-[6-chloro-5-(4-phenylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESC[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3C2OC[C@H]3O)cc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc21
InChIInChI=1S/C31H35ClN2O5Si/c1-40(2,3)14-13-36-19-34-25-15-23(32)29(22-11-9-21(10-12-22)20-7-5-4-6-8-20)33-24(25)16-28(34)39-27-18-38-30-26(35)17-37-31(27)30/h4-12,15-16,26-27,30-31,35H,13-14,17-19H2,1-3H3/t26-,27-,30-,31?/m1/s1
InChIKeyPVZUGISUAHHHCE-SIVHTROOSA-N
XLogP6.24
TPSA74.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.17
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,3aR,6R)-6-[6-chloro-5-(4-phenylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R)-6-[6-chloro-5-(4-phenylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3R,3aR,6R)-6-[6-chloro-5-(4-phenylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 90435114) is (3R,3aR,6R)-6-[6-chloro-5-(4-phenylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3R,3aR,6R)-6-[6-chloro-5-(4-phenylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3R,3aR,6R)-6-[6-chloro-5-(4-phenylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3C2OC[C@H]3O)cc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc21.
What is the InChIKey of (3R,3aR,6R)-6-[6-chloro-5-(4-phenylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is PVZUGISUAHHHCE-SIVHTROOSA-N. The full InChI is InChI=1S/C31H35ClN2O5Si/c1-40(2,3)14-13-36-19-34-25-15-23(32)29(22-11-9-21(10-12-22)20-7-5-4-6-8-20)33-24(25)16-28(34)39-27-18-38-30-26(35)17-37-31(27)30/h4-12,15-16,26-27,30-31,35H,13-14,17-19H2,1-3H3/t26-,27-,30-,31?/m1/s1.
What are the key properties of (3R,3aR,6R)-6-[6-chloro-5-(4-phenylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3R,3aR,6R)-6-[6-chloro-5-(4-phenylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 579.17 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R)-6-[6-chloro-5-(4-phenylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 90435114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).