methyl (2'S,4'aS,5'S,8'aR)-2'-methyl-5'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-1'-carboxylate

C22H29NO4 — CID 11773134

IUPACmethyl (2'S,4'aS,5'S,8'aR)-2'-methyl-5'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-1'-carboxylate
SMILESCOC(=O)N1[C@@H]2CCC[C@@H](/C=C/c3ccccc3)[C@@H]2CC2(OCCO2)[C@@H]1C
InChIInChI=1S/C22H29NO4/c1-16-22(26-13-14-27-22)15-19-18(12-11-17-7-4-3-5-8-17)9-6-10-20(19)23(16)21(24)25-2/h3-5,7-8,11-12,16,18-20H,6,9-10,13-15H2,1-2H3/b12-11+/t16-,18-,19-,20+/m0/s1
InChIKeyLKTJMELCKJUQQT-HOMFWSDMSA-N
MW371.48 g/mol
LogP4.09
Rot. Bonds2

About methyl (2'S,4'aS,5'S,8'aR)-2'-methyl-5'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-1'-carboxylate

methyl (2'S,4'aS,5'S,8'aR)-2'-methyl-5'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-1'-carboxylate (PubChem CID 11773134) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is methyl (2'S,4'aS,5'S,8'aR)-2'-methyl-5'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (2'S,4'aS,5'S,8'aR)-2'-methyl-5'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-1'-carboxylate
PubChem CID11773134
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Namemethyl (2'S,4'aS,5'S,8'aR)-2'-methyl-5'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-1'-carboxylate
SMILESCOC(=O)N1[C@@H]2CCC[C@@H](/C=C/c3ccccc3)[C@@H]2CC2(OCCO2)[C@@H]1C
InChIInChI=1S/C22H29NO4/c1-16-22(26-13-14-27-22)15-19-18(12-11-17-7-4-3-5-8-17)9-6-10-20(19)23(16)21(24)25-2/h3-5,7-8,11-12,16,18-20H,6,9-10,13-15H2,1-2H3/b12-11+/t16-,18-,19-,20+/m0/s1
InChIKeyLKTJMELCKJUQQT-HOMFWSDMSA-N
XLogP4.09
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2'S,4'aS,5'S,8'aR)-2'-methyl-5'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2'S,4'aS,5'S,8'aR)-2'-methyl-5'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-1'-carboxylate?
The IUPAC name of methyl (2'S,4'aS,5'S,8'aR)-2'-methyl-5'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-1'-carboxylate (CID 11773134) is methyl (2'S,4'aS,5'S,8'aR)-2'-methyl-5'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-1'-carboxylate.
What is the SMILES notation for methyl (2'S,4'aS,5'S,8'aR)-2'-methyl-5'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-1'-carboxylate?
The canonical SMILES for methyl (2'S,4'aS,5'S,8'aR)-2'-methyl-5'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-1'-carboxylate is COC(=O)N1[C@@H]2CCC[C@@H](/C=C/c3ccccc3)[C@@H]2CC2(OCCO2)[C@@H]1C.
What is the InChIKey of methyl (2'S,4'aS,5'S,8'aR)-2'-methyl-5'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-1'-carboxylate?
The InChIKey is LKTJMELCKJUQQT-HOMFWSDMSA-N. The full InChI is InChI=1S/C22H29NO4/c1-16-22(26-13-14-27-22)15-19-18(12-11-17-7-4-3-5-8-17)9-6-10-20(19)23(16)21(24)25-2/h3-5,7-8,11-12,16,18-20H,6,9-10,13-15H2,1-2H3/b12-11+/t16-,18-,19-,20+/m0/s1.
What are the key properties of methyl (2'S,4'aS,5'S,8'aR)-2'-methyl-5'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-1'-carboxylate?
methyl (2'S,4'aS,5'S,8'aR)-2'-methyl-5'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-1'-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'S,4'aS,5'S,8'aR)-2'-methyl-5'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-1'-carboxylate is sourced from PubChem (CID 11773134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).