2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylate

C17H29NO6 — CID 59076464

IUPAC2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylate
SMILES[3H]CCOC(=O)C1=C[C@@H](OC(C)C)[C@H](NC(C)=O)[C@@H](CC(O)CO)C1
InChIInChI=1S/C17H29NO6/c1-5-23-17(22)13-6-12(7-14(21)9-19)16(18-11(4)20)15(8-13)24-10(2)3/h8,10,12,14-16,19,21H,5-7,9H2,1-4H3,(H,18,20)/t12-,14?,15-,16-/m1/s1/i1T
InChIKeyXZYRJADHYVGJPY-QTHDLFIJSA-N
MW345.43 g/mol
LogP0.54
Rot. Bonds9

About 2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylate

2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylate (PubChem CID 59076464) has the molecular formula C17H29NO6 and a molecular weight of 345.43 g/mol. Its IUPAC name is 2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Name2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylate
PubChem CID59076464
Molecular FormulaC17H29NO6
Molecular Weight345.43 g/mol
Exact Mass345.21
IUPAC Name2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylate
SMILES[3H]CCOC(=O)C1=C[C@@H](OC(C)C)[C@H](NC(C)=O)[C@@H](CC(O)CO)C1
InChIInChI=1S/C17H29NO6/c1-5-23-17(22)13-6-12(7-14(21)9-19)16(18-11(4)20)15(8-13)24-10(2)3/h8,10,12,14-16,19,21H,5-7,9H2,1-4H3,(H,18,20)/t12-,14?,15-,16-/m1/s1/i1T
InChIKeyXZYRJADHYVGJPY-QTHDLFIJSA-N
XLogP0.54
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylate?
The IUPAC name of 2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylate (CID 59076464) is 2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for 2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylate?
The canonical SMILES for 2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylate is [3H]CCOC(=O)C1=C[C@@H](OC(C)C)[C@H](NC(C)=O)[C@@H](CC(O)CO)C1.
What is the InChIKey of 2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylate?
The InChIKey is XZYRJADHYVGJPY-QTHDLFIJSA-N. The full InChI is InChI=1S/C17H29NO6/c1-5-23-17(22)13-6-12(7-14(21)9-19)16(18-11(4)20)15(8-13)24-10(2)3/h8,10,12,14-16,19,21H,5-7,9H2,1-4H3,(H,18,20)/t12-,14?,15-,16-/m1/s1/i1T.
What are the key properties of 2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylate?
2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylate has a molecular weight of 345.43 g/mol, XLogP of 0.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tritioethyl (3R,4R,5R)-4-acetamido-5-(2,3-dihydroxypropyl)-3-propan-2-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 59076464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).