(tetraphenyl-lambda5-stibanyl) (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C39H36NO4Sb — CID 16687607

IUPAC(tetraphenyl-lambda5-stibanyl) (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1cccc(NC(=O)[C@H]2[C@@H](C(=O)O[Sb](c3ccccc3)(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]3CC[C@H]2O3)c1
InChIInChI=1S/C15H17NO4.4C6H5.Sb/c1-8-3-2-4-9(7-8)16-14(17)12-10-5-6-11(20-10)13(12)15(18)19;4*1-2-4-6-5-3-1;/h2-4,7,10-13H,5-6H2,1H3,(H,16,17)(H,18,19);4*1-5H;/q;;;;;+1/p-1/t10-,11+,12-,13+;;;;;/m1...../s1
InChIKeyKAFAYMCHUIWMGF-WFGFJUDGSA-M
MW704.48 g/mol
LogP4.80
Rot. Bonds8

About (tetraphenyl-lambda5-stibanyl) (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate

(tetraphenyl-lambda5-stibanyl) (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 16687607) has the molecular formula C39H36NO4Sb and a molecular weight of 704.48 g/mol. Its IUPAC name is (tetraphenyl-lambda5-stibanyl) (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(tetraphenyl-lambda5-stibanyl) (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID16687607
Molecular FormulaC39H36NO4Sb
Molecular Weight704.48 g/mol
Exact Mass703.17
IUPAC Name(tetraphenyl-lambda5-stibanyl) (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1cccc(NC(=O)[C@H]2[C@@H](C(=O)O[Sb](c3ccccc3)(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]3CC[C@H]2O3)c1
InChIInChI=1S/C15H17NO4.4C6H5.Sb/c1-8-3-2-4-9(7-8)16-14(17)12-10-5-6-11(20-10)13(12)15(18)19;4*1-2-4-6-5-3-1;/h2-4,7,10-13H,5-6H2,1H3,(H,16,17)(H,18,19);4*1-5H;/q;;;;;+1/p-1/t10-,11+,12-,13+;;;;;/m1...../s1
InChIKeyKAFAYMCHUIWMGF-WFGFJUDGSA-M
XLogP4.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11894890
(1S,2R,3R,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11894891
(1S,2R,3R,4S)-3-[(3-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98211961
(1R,2S,3S,4R)-3-[(3-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124535972
(4Z)-N-(3-methylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5285511
(1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 6359767
(1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557980
(1S,2R,3R,4S)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98140520
(1R,2R,3R,4S)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557832
(1R,4R)-3-[(3-ethynylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 24987817
(1S,2R,3S,4R)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11922432
2-N,3-N-bis(3-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 3104582

Frequently Asked Questions

What is the IUPAC name of (tetraphenyl-lambda5-stibanyl) (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (tetraphenyl-lambda5-stibanyl) (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 16687607) is (tetraphenyl-lambda5-stibanyl) (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (tetraphenyl-lambda5-stibanyl) (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (tetraphenyl-lambda5-stibanyl) (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is Cc1cccc(NC(=O)[C@H]2[C@@H](C(=O)O[Sb](c3ccccc3)(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]3CC[C@H]2O3)c1.
What is the InChIKey of (tetraphenyl-lambda5-stibanyl) (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KAFAYMCHUIWMGF-WFGFJUDGSA-M. The full InChI is InChI=1S/C15H17NO4.4C6H5.Sb/c1-8-3-2-4-9(7-8)16-14(17)12-10-5-6-11(20-10)13(12)15(18)19;4*1-2-4-6-5-3-1;/h2-4,7,10-13H,5-6H2,1H3,(H,16,17)(H,18,19);4*1-5H;/q;;;;;+1/p-1/t10-,11+,12-,13+;;;;;/m1...../s1.
What are the key properties of (tetraphenyl-lambda5-stibanyl) (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
(tetraphenyl-lambda5-stibanyl) (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 704.48 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (tetraphenyl-lambda5-stibanyl) (1S,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 16687607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).