[(3R,7S,8S,8aR)-8-[2-[(4R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane

C44H68O4Si2 — CID 134906052

IUPAC[(3R,7S,8S,8aR)-8-[2-[(4R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)OC1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3CC(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC(C)(C)O3)[C@H]21
InChIInChI=1S/C44H68O4Si2/c1-11-49(12-2,13-3)48-41-31-33(4)30-35-25-24-34(5)40(42(35)41)27-26-36-32-37(47-44(9,10)46-36)28-29-45-50(43(6,7)8,38-20-16-14-17-21-38)39-22-18-15-19-23-39/h14-25,30,33-34,36-37,40-42H,11-13,26-29,31-32H2,1-10H3/t33-,34-,36+,37?,40-,41?,42-/m0/s1
InChIKeyRHOSKPWMTOCHOS-VOIWDKPGSA-N
MW717.20 g/mol
LogP10.44
Rot. Bonds14

About [(3R,7S,8S,8aR)-8-[2-[(4R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane

[(3R,7S,8S,8aR)-8-[2-[(4R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane (PubChem CID 134906052) has the molecular formula C44H68O4Si2 and a molecular weight of 717.20 g/mol. Its IUPAC name is [(3R,7S,8S,8aR)-8-[2-[(4R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(3R,7S,8S,8aR)-8-[2-[(4R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane
PubChem CID134906052
Molecular FormulaC44H68O4Si2
Molecular Weight717.20 g/mol
Exact Mass716.47
IUPAC Name[(3R,7S,8S,8aR)-8-[2-[(4R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)OC1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3CC(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC(C)(C)O3)[C@H]21
InChIInChI=1S/C44H68O4Si2/c1-11-49(12-2,13-3)48-41-31-33(4)30-35-25-24-34(5)40(42(35)41)27-26-36-32-37(47-44(9,10)46-36)28-29-45-50(43(6,7)8,38-20-16-14-17-21-38)39-22-18-15-19-23-39/h14-25,30,33-34,36-37,40-42H,11-13,26-29,31-32H2,1-10H3/t33-,34-,36+,37?,40-,41?,42-/m0/s1
InChIKeyRHOSKPWMTOCHOS-VOIWDKPGSA-N
XLogP10.44
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.20
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,7S,8S,8aR)-8-[2-[(4R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,7S,8S,8aR)-8-[2-[(4R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane?
The IUPAC name of [(3R,7S,8S,8aR)-8-[2-[(4R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane (CID 134906052) is [(3R,7S,8S,8aR)-8-[2-[(4R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane.
What is the SMILES notation for [(3R,7S,8S,8aR)-8-[2-[(4R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane?
The canonical SMILES for [(3R,7S,8S,8aR)-8-[2-[(4R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane is CC[Si](CC)(CC)OC1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3CC(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC(C)(C)O3)[C@H]21.
What is the InChIKey of [(3R,7S,8S,8aR)-8-[2-[(4R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane?
The InChIKey is RHOSKPWMTOCHOS-VOIWDKPGSA-N. The full InChI is InChI=1S/C44H68O4Si2/c1-11-49(12-2,13-3)48-41-31-33(4)30-35-25-24-34(5)40(42(35)41)27-26-36-32-37(47-44(9,10)46-36)28-29-45-50(43(6,7)8,38-20-16-14-17-21-38)39-22-18-15-19-23-39/h14-25,30,33-34,36-37,40-42H,11-13,26-29,31-32H2,1-10H3/t33-,34-,36+,37?,40-,41?,42-/m0/s1.
What are the key properties of [(3R,7S,8S,8aR)-8-[2-[(4R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane?
[(3R,7S,8S,8aR)-8-[2-[(4R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane has a molecular weight of 717.20 g/mol, XLogP of 10.44, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7S,8S,8aR)-8-[2-[(4R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane is sourced from PubChem (CID 134906052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).