[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (7R,8S,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate

C25H37NO3 — CID 10739720

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (7R,8S,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@H]2[C@H](O)CCN3CCC[C@H]23)C1
InChIInChI=1S/C25H37NO3/c1-17-11-12-19(25(2,3)18-8-5-4-6-9-18)22(16-17)29-24(28)23-20-10-7-14-26(20)15-13-21(23)27/h4-6,8-9,17,19-23,27H,7,10-16H2,1-3H3/t17-,19-,20-,21-,22-,23+/m1/s1
InChIKeyLBTUSUIQRXJFMK-RMVQUMDPSA-N
MW399.58 g/mol
LogP4.16
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (7R,8S,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (7R,8S,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate (PubChem CID 10739720) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (7R,8S,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (7R,8S,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
PubChem CID10739720
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (7R,8S,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@H]2[C@H](O)CCN3CCC[C@H]23)C1
InChIInChI=1S/C25H37NO3/c1-17-11-12-19(25(2,3)18-8-5-4-6-9-18)22(16-17)29-24(28)23-20-10-7-14-26(20)15-13-21(23)27/h4-6,8-9,17,19-23,27H,7,10-16H2,1-3H3/t17-,19-,20-,21-,22-,23+/m1/s1
InChIKeyLBTUSUIQRXJFMK-RMVQUMDPSA-N
XLogP4.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (7R,8S,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (7R,8S,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate (CID 10739720) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (7R,8S,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (7R,8S,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (7R,8S,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@H]2[C@H](O)CCN3CCC[C@H]23)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (7R,8S,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate?
The InChIKey is LBTUSUIQRXJFMK-RMVQUMDPSA-N. The full InChI is InChI=1S/C25H37NO3/c1-17-11-12-19(25(2,3)18-8-5-4-6-9-18)22(16-17)29-24(28)23-20-10-7-14-26(20)15-13-21(23)27/h4-6,8-9,17,19-23,27H,7,10-16H2,1-3H3/t17-,19-,20-,21-,22-,23+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (7R,8S,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (7R,8S,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate has a molecular weight of 399.58 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (7R,8S,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate is sourced from PubChem (CID 10739720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).