3-[(2R,3S,4aR,6S,8S,8aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanal

C53H90O6Si2Sn — CID 11125944

About 3-[(2R,3S,4aR,6S,8S,8aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanal

3-[(2R,3S,4aR,6S,8S,8aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanal (PubChem CID 11125944) has the molecular formula C53H90O6Si2Sn and a molecular weight of 998.18 g/mol. Its IUPAC name is 3-[(2R,3S,4aR,6S,8S,8aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanal.

Molecular Properties

• Compound Name: 3-[(2R,3S,4aR,6S,8S,8aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanal
• PubChem CID: 11125944
• Molecular Formula: C53H90O6Si2Sn
• Molecular Weight: 998.18 g/mol
• Exact Mass: 998.53
• IUPAC Name: 3-[(2R,3S,4aR,6S,8S,8aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanal
• SMILES: CCCC[Sn](C/C=C\O[C@H]1C[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2O[C@]1(C)CCC=O)(CCCC)CCCC
• InChI: InChI=1S/C41H63O6Si2.3C4H9.Sn/c1-12-26-43-38-28-36-39(46-41(38,11)24-19-25-42)37(47-48(30(2)3,31(4)5)32(6)7)27-33(45-36)29-44-49(40(8,9)10,34-20-15-13-16-21-34)35-22-17-14-18-23-35;3*1-3-4-2;/h12-18,20-23,25-26,30-33,36-39H,1,19,24,27-29H2,2-11H3;3*1,3-4H2,2H3;/b26-12-;;;;/t33-,36+,37-,38-,39+,41+;;;;/m0..../s1
• InChIKey: DXMYTCNLYDTJAD-KVWNGXNVSA-N
• XLogP: 13.56
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.18
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4aR,6S,8S,8aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanal?

The IUPAC name of 3-[(2R,3S,4aR,6S,8S,8aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanal (CID 11125944) is 3-[(2R,3S,4aR,6S,8S,8aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanal.

What is the SMILES notation for 3-[(2R,3S,4aR,6S,8S,8aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanal?

The canonical SMILES for 3-[(2R,3S,4aR,6S,8S,8aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanal is CCCC[Sn](C/C=C\O[C@H]1C[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2O[C@]1(C)CCC=O)(CCCC)CCCC.

What is the InChIKey of 3-[(2R,3S,4aR,6S,8S,8aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanal?

The InChIKey is DXMYTCNLYDTJAD-KVWNGXNVSA-N. The full InChI is InChI=1S/C41H63O6Si2.3C4H9.Sn/c1-12-26-43-38-28-36-39(46-41(38,11)24-19-25-42)37(47-48(30(2)3,31(4)5)32(6)7)27-33(45-36)29-44-49(40(8,9)10,34-20-15-13-16-21-34)35-22-17-14-18-23-35;3*1-3-4-2;/h12-18,20-23,25-26,30-33,36-39H,1,19,24,27-29H2,2-11H3;3*1,3-4H2,2H3;/b26-12-;;;;/t33-,36+,37-,38-,39+,41+;;;;/m0..../s1.

What are the key properties of 3-[(2R,3S,4aR,6S,8S,8aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanal?

3-[(2R,3S,4aR,6S,8S,8aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanal has a molecular weight of 998.18 g/mol, XLogP of 13.56, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3S,4aR,6S,8S,8aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanal is sourced from PubChem (CID 11125944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).