trimethyl (1S,2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate

C22H27NO6 — CID 132539314

IUPACtrimethyl (1S,2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@H](/C=C/c2ccccc2)N2CCCC[C@]2(C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C22H27NO6/c1-27-19(24)17-16(12-11-15-9-5-4-6-10-15)23-14-8-7-13-22(23,21(26)29-3)18(17)20(25)28-2/h4-6,9-12,16-18H,7-8,13-14H2,1-3H3/b12-11+/t16-,17+,18+,22+/m0/s1
InChIKeyYTZPOGFUAMJGHA-IKQNKCDMSA-N
MW401.46 g/mol
LogP2.06
Rot. Bonds5

About trimethyl (1S,2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate

trimethyl (1S,2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate (PubChem CID 132539314) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is trimethyl (1S,2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1S,2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate
PubChem CID132539314
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Nametrimethyl (1S,2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@H](/C=C/c2ccccc2)N2CCCC[C@]2(C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C22H27NO6/c1-27-19(24)17-16(12-11-15-9-5-4-6-10-15)23-14-8-7-13-22(23,21(26)29-3)18(17)20(25)28-2/h4-6,9-12,16-18H,7-8,13-14H2,1-3H3/b12-11+/t16-,17+,18+,22+/m0/s1
InChIKeyYTZPOGFUAMJGHA-IKQNKCDMSA-N
XLogP2.06
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze trimethyl (1S,2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of trimethyl (1S,2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate?
The IUPAC name of trimethyl (1S,2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate (CID 132539314) is trimethyl (1S,2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate.
What is the SMILES notation for trimethyl (1S,2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate?
The canonical SMILES for trimethyl (1S,2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate is COC(=O)[C@@H]1[C@H](/C=C/c2ccccc2)N2CCCC[C@]2(C(=O)OC)[C@H]1C(=O)OC.
What is the InChIKey of trimethyl (1S,2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate?
The InChIKey is YTZPOGFUAMJGHA-IKQNKCDMSA-N. The full InChI is InChI=1S/C22H27NO6/c1-27-19(24)17-16(12-11-15-9-5-4-6-10-15)23-14-8-7-13-22(23,21(26)29-3)18(17)20(25)28-2/h4-6,9-12,16-18H,7-8,13-14H2,1-3H3/b12-11+/t16-,17+,18+,22+/m0/s1.
What are the key properties of trimethyl (1S,2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate?
trimethyl (1S,2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1S,2S,3S,8aR)-3-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-1,2,8a-tricarboxylate is sourced from PubChem (CID 132539314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).