[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-[[3-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-oxopropyl]-(3-trimethoxysilylpropyl)amino]propanoate

C32H57NO9Si — CID 176898648

IUPAC[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-[[3-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-oxopropyl]-(3-trimethoxysilylpropyl)amino]propanoate
SMILESCO[Si](CCCN(CCC(=O)O[C@]1(O)C[C@H]2CC[C@]1(C)C2(C)C)CCC(=O)O[C@]1(O)C[C@H]2CC[C@]1(C)C2(C)C)(OC)OC
InChIInChI=1S/C32H57NO9Si/c1-27(2)23-11-15-29(27,5)31(36,21-23)41-25(34)13-18-33(17-10-20-43(38-7,39-8)40-9)19-14-26(35)42-32(37)22-24-12-16-30(32,6)28(24,3)4/h23-24,36-37H,10-22H2,1-9H3/t23-,24-,29-,30-,31-,32-/m1/s1
InChIKeyICENZDOSZWUDPC-XXLIPHCMSA-N
MW627.89 g/mol
LogP4.49
Rot. Bonds15

About [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-[[3-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-oxopropyl]-(3-trimethoxysilylpropyl)amino]propanoate

[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-[[3-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-oxopropyl]-(3-trimethoxysilylpropyl)amino]propanoate (PubChem CID 176898648) has the molecular formula C32H57NO9Si and a molecular weight of 627.89 g/mol. Its IUPAC name is [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-[[3-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-oxopropyl]-(3-trimethoxysilylpropyl)amino]propanoate.

Molecular Properties

Compound Name[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-[[3-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-oxopropyl]-(3-trimethoxysilylpropyl)amino]propanoate
PubChem CID176898648
Molecular FormulaC32H57NO9Si
Molecular Weight627.89 g/mol
Exact Mass627.38
IUPAC Name[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-[[3-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-oxopropyl]-(3-trimethoxysilylpropyl)amino]propanoate
SMILESCO[Si](CCCN(CCC(=O)O[C@]1(O)C[C@H]2CC[C@]1(C)C2(C)C)CCC(=O)O[C@]1(O)C[C@H]2CC[C@]1(C)C2(C)C)(OC)OC
InChIInChI=1S/C32H57NO9Si/c1-27(2)23-11-15-29(27,5)31(36,21-23)41-25(34)13-18-33(17-10-20-43(38-7,39-8)40-9)19-14-26(35)42-32(37)22-24-12-16-30(32,6)28(24,3)4/h23-24,36-37H,10-22H2,1-9H3/t23-,24-,29-,30-,31-,32-/m1/s1
InChIKeyICENZDOSZWUDPC-XXLIPHCMSA-N
XLogP4.49
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.89
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-[[3-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-oxopropyl]-(3-trimethoxysilylpropyl)amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-[[3-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-oxopropyl]-(3-trimethoxysilylpropyl)amino]propanoate?
The IUPAC name of [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-[[3-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-oxopropyl]-(3-trimethoxysilylpropyl)amino]propanoate (CID 176898648) is [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-[[3-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-oxopropyl]-(3-trimethoxysilylpropyl)amino]propanoate.
What is the SMILES notation for [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-[[3-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-oxopropyl]-(3-trimethoxysilylpropyl)amino]propanoate?
The canonical SMILES for [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-[[3-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-oxopropyl]-(3-trimethoxysilylpropyl)amino]propanoate is CO[Si](CCCN(CCC(=O)O[C@]1(O)C[C@H]2CC[C@]1(C)C2(C)C)CCC(=O)O[C@]1(O)C[C@H]2CC[C@]1(C)C2(C)C)(OC)OC.
What is the InChIKey of [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-[[3-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-oxopropyl]-(3-trimethoxysilylpropyl)amino]propanoate?
The InChIKey is ICENZDOSZWUDPC-XXLIPHCMSA-N. The full InChI is InChI=1S/C32H57NO9Si/c1-27(2)23-11-15-29(27,5)31(36,21-23)41-25(34)13-18-33(17-10-20-43(38-7,39-8)40-9)19-14-26(35)42-32(37)22-24-12-16-30(32,6)28(24,3)4/h23-24,36-37H,10-22H2,1-9H3/t23-,24-,29-,30-,31-,32-/m1/s1.
What are the key properties of [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-[[3-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-oxopropyl]-(3-trimethoxysilylpropyl)amino]propanoate?
[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-[[3-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-oxopropyl]-(3-trimethoxysilylpropyl)amino]propanoate has a molecular weight of 627.89 g/mol, XLogP of 4.49, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-[[3-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-oxopropyl]-(3-trimethoxysilylpropyl)amino]propanoate is sourced from PubChem (CID 176898648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).