methyl (2S,3S,4aS,5S,8aR)-3-(methoxymethoxy)-2-methyl-5-[(E)-2-phenylethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate

C22H31NO4 — CID 11211021

IUPACmethyl (2S,3S,4aS,5S,8aR)-3-(methoxymethoxy)-2-methyl-5-[(E)-2-phenylethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESCOCO[C@H]1C[C@H]2[C@H](/C=C/c3ccccc3)CCC[C@H]2N(C(=O)OC)[C@H]1C
InChIInChI=1S/C22H31NO4/c1-16-21(27-15-25-2)14-19-18(13-12-17-8-5-4-6-9-17)10-7-11-20(19)23(16)22(24)26-3/h4-6,8-9,12-13,16,18-21H,7,10-11,14-15H2,1-3H3/b13-12+/t16-,18-,19-,20+,21-/m0/s1
InChIKeyUYSGFCCNOONYOM-CHHAHHBNSA-N
MW373.49 g/mol
LogP4.33
Rot. Bonds5

About methyl (2S,3S,4aS,5S,8aR)-3-(methoxymethoxy)-2-methyl-5-[(E)-2-phenylethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate

methyl (2S,3S,4aS,5S,8aR)-3-(methoxymethoxy)-2-methyl-5-[(E)-2-phenylethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (PubChem CID 11211021) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is methyl (2S,3S,4aS,5S,8aR)-3-(methoxymethoxy)-2-methyl-5-[(E)-2-phenylethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4aS,5S,8aR)-3-(methoxymethoxy)-2-methyl-5-[(E)-2-phenylethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
PubChem CID11211021
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Namemethyl (2S,3S,4aS,5S,8aR)-3-(methoxymethoxy)-2-methyl-5-[(E)-2-phenylethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESCOCO[C@H]1C[C@H]2[C@H](/C=C/c3ccccc3)CCC[C@H]2N(C(=O)OC)[C@H]1C
InChIInChI=1S/C22H31NO4/c1-16-21(27-15-25-2)14-19-18(13-12-17-8-5-4-6-9-17)10-7-11-20(19)23(16)22(24)26-3/h4-6,8-9,12-13,16,18-21H,7,10-11,14-15H2,1-3H3/b13-12+/t16-,18-,19-,20+,21-/m0/s1
InChIKeyUYSGFCCNOONYOM-CHHAHHBNSA-N
XLogP4.33
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4aS,5S,8aR)-3-(methoxymethoxy)-2-methyl-5-[(E)-2-phenylethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4aS,5S,8aR)-3-(methoxymethoxy)-2-methyl-5-[(E)-2-phenylethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (2S,3S,4aS,5S,8aR)-3-(methoxymethoxy)-2-methyl-5-[(E)-2-phenylethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (CID 11211021) is methyl (2S,3S,4aS,5S,8aR)-3-(methoxymethoxy)-2-methyl-5-[(E)-2-phenylethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2S,3S,4aS,5S,8aR)-3-(methoxymethoxy)-2-methyl-5-[(E)-2-phenylethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2S,3S,4aS,5S,8aR)-3-(methoxymethoxy)-2-methyl-5-[(E)-2-phenylethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is COCO[C@H]1C[C@H]2[C@H](/C=C/c3ccccc3)CCC[C@H]2N(C(=O)OC)[C@H]1C.
What is the InChIKey of methyl (2S,3S,4aS,5S,8aR)-3-(methoxymethoxy)-2-methyl-5-[(E)-2-phenylethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The InChIKey is UYSGFCCNOONYOM-CHHAHHBNSA-N. The full InChI is InChI=1S/C22H31NO4/c1-16-21(27-15-25-2)14-19-18(13-12-17-8-5-4-6-9-17)10-7-11-20(19)23(16)22(24)26-3/h4-6,8-9,12-13,16,18-21H,7,10-11,14-15H2,1-3H3/b13-12+/t16-,18-,19-,20+,21-/m0/s1.
What are the key properties of methyl (2S,3S,4aS,5S,8aR)-3-(methoxymethoxy)-2-methyl-5-[(E)-2-phenylethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
methyl (2S,3S,4aS,5S,8aR)-3-(methoxymethoxy)-2-methyl-5-[(E)-2-phenylethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate has a molecular weight of 373.49 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4aS,5S,8aR)-3-(methoxymethoxy)-2-methyl-5-[(E)-2-phenylethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 11211021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).