(3aS,7R,7aS)-2,2,5-tributyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyridin-7-ol

C34H55NO4SiSn — CID 173327189

IUPAC(3aS,7R,7aS)-2,2,5-tributyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyridin-7-ol
SMILESCCCCN1C[C@@H]2O[Sn](CCCC)(CCCC)O[C@H]2[C@H](O)C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H37NO4Si.2C4H9.Sn/c1-5-6-17-27-18-23(28)25(30)24(29)22(27)19-31-32(26(2,3)4,20-13-9-7-10-14-20)21-15-11-8-12-16-21;2*1-3-4-2;/h7-16,22-25,29H,5-6,17-19H2,1-4H3;2*1,3-4H2,2H3;/q-2;;;+2/t22?,23-,24+,25+;;;/m0.../s1
InChIKeyDYANOEOMHQJGOT-GUIKGLRMSA-N
MW688.61 g/mol
LogP6.23
Rot. Bonds14

About (3aS,7R,7aS)-2,2,5-tributyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyridin-7-ol

(3aS,7R,7aS)-2,2,5-tributyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyridin-7-ol (PubChem CID 173327189) has the molecular formula C34H55NO4SiSn and a molecular weight of 688.61 g/mol. Its IUPAC name is (3aS,7R,7aS)-2,2,5-tributyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyridin-7-ol.

Molecular Properties

Compound Name(3aS,7R,7aS)-2,2,5-tributyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyridin-7-ol
PubChem CID173327189
Molecular FormulaC34H55NO4SiSn
Molecular Weight688.61 g/mol
Exact Mass689.29
IUPAC Name(3aS,7R,7aS)-2,2,5-tributyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyridin-7-ol
SMILESCCCCN1C[C@@H]2O[Sn](CCCC)(CCCC)O[C@H]2[C@H](O)C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H37NO4Si.2C4H9.Sn/c1-5-6-17-27-18-23(28)25(30)24(29)22(27)19-31-32(26(2,3)4,20-13-9-7-10-14-20)21-15-11-8-12-16-21;2*1-3-4-2;/h7-16,22-25,29H,5-6,17-19H2,1-4H3;2*1,3-4H2,2H3;/q-2;;;+2/t22?,23-,24+,25+;;;/m0.../s1
InChIKeyDYANOEOMHQJGOT-GUIKGLRMSA-N
XLogP6.23
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.61
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,7R,7aS)-2,2,5-tributyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyridin-7-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aS)-2,2,5-tributyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyridin-7-ol?
The IUPAC name of (3aS,7R,7aS)-2,2,5-tributyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyridin-7-ol (CID 173327189) is (3aS,7R,7aS)-2,2,5-tributyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyridin-7-ol.
What is the SMILES notation for (3aS,7R,7aS)-2,2,5-tributyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyridin-7-ol?
The canonical SMILES for (3aS,7R,7aS)-2,2,5-tributyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyridin-7-ol is CCCCN1C[C@@H]2O[Sn](CCCC)(CCCC)O[C@H]2[C@H](O)C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3aS,7R,7aS)-2,2,5-tributyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyridin-7-ol?
The InChIKey is DYANOEOMHQJGOT-GUIKGLRMSA-N. The full InChI is InChI=1S/C26H37NO4Si.2C4H9.Sn/c1-5-6-17-27-18-23(28)25(30)24(29)22(27)19-31-32(26(2,3)4,20-13-9-7-10-14-20)21-15-11-8-12-16-21;2*1-3-4-2;/h7-16,22-25,29H,5-6,17-19H2,1-4H3;2*1,3-4H2,2H3;/q-2;;;+2/t22?,23-,24+,25+;;;/m0.../s1.
What are the key properties of (3aS,7R,7aS)-2,2,5-tributyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyridin-7-ol?
(3aS,7R,7aS)-2,2,5-tributyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyridin-7-ol has a molecular weight of 688.61 g/mol, XLogP of 6.23, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-2,2,5-tributyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyridin-7-ol is sourced from PubChem (CID 173327189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).