2-tritioethyl (1S,4aR,7S)-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

C22H36O3 — CID 59076761

IUPAC2-tritioethyl (1S,4aR,7S)-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILES[3H]CCOC(=O)[C@@]1(C)CCC[C@@]2(C)C3=CC[C@](C)(CCO)CC3CCC21
InChIInChI=1S/C22H36O3/c1-5-25-19(24)22(4)11-6-10-21(3)17-9-12-20(2,13-14-23)15-16(17)7-8-18(21)22/h9,16,18,23H,5-8,10-15H2,1-4H3/t16?,18?,20-,21+,22+/m1/s1/i1T
InChIKeyABRHPHFFFQBKRD-DGKIHZMZSA-N
MW350.54 g/mol
LogP4.88
Rot. Bonds5

About 2-tritioethyl (1S,4aR,7S)-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

2-tritioethyl (1S,4aR,7S)-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (PubChem CID 59076761) has the molecular formula C22H36O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is 2-tritioethyl (1S,4aR,7S)-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Name2-tritioethyl (1S,4aR,7S)-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID59076761
Molecular FormulaC22H36O3
Molecular Weight350.54 g/mol
Exact Mass350.27
IUPAC Name2-tritioethyl (1S,4aR,7S)-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILES[3H]CCOC(=O)[C@@]1(C)CCC[C@@]2(C)C3=CC[C@](C)(CCO)CC3CCC21
InChIInChI=1S/C22H36O3/c1-5-25-19(24)22(4)11-6-10-21(3)17-9-12-20(2,13-14-23)15-16(17)7-8-18(21)22/h9,16,18,23H,5-8,10-15H2,1-4H3/t16?,18?,20-,21+,22+/m1/s1/i1T
InChIKeyABRHPHFFFQBKRD-DGKIHZMZSA-N
XLogP4.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-tritioethyl (1S,4aR,7S)-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate with MolForge

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Related Compounds

ethyl 7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 21136234
methyl (1R,4aR,7R,8aR,10aS)-7-(hydroxymethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 10639446
(1R,4aR,7S,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbohydrazide
CID 101102224
(1S,4aR,7R,8aR,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 124604900
1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one
CID 143402297
1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-one
CID 90833740
[(1S,4aS,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 66636865
[(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 66641667
1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one;ethylcyclohexane
CID 143402296
3-[[(1S,4aS,7S,8aS,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid
CID 162998104
(1R,4aR,7S,8aS,10aS)-N-(1-adamantylmethyl)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide
CID 44559244
(2S)-2-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]butanedioic acid
CID 58330157

Frequently Asked Questions

What is the IUPAC name of 2-tritioethyl (1S,4aR,7S)-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of 2-tritioethyl (1S,4aR,7S)-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (CID 59076761) is 2-tritioethyl (1S,4aR,7S)-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for 2-tritioethyl (1S,4aR,7S)-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for 2-tritioethyl (1S,4aR,7S)-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is [3H]CCOC(=O)[C@@]1(C)CCC[C@@]2(C)C3=CC[C@](C)(CCO)CC3CCC21.
What is the InChIKey of 2-tritioethyl (1S,4aR,7S)-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is ABRHPHFFFQBKRD-DGKIHZMZSA-N. The full InChI is InChI=1S/C22H36O3/c1-5-25-19(24)22(4)11-6-10-21(3)17-9-12-20(2,13-14-23)15-16(17)7-8-18(21)22/h9,16,18,23H,5-8,10-15H2,1-4H3/t16?,18?,20-,21+,22+/m1/s1/i1T.
What are the key properties of 2-tritioethyl (1S,4aR,7S)-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
2-tritioethyl (1S,4aR,7S)-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 350.54 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tritioethyl (1S,4aR,7S)-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 59076761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).