2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6R,8aR)-6-[2-[2-(acetyloxymethyl)tetrazol-5-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

C27H45N5O6 — CID 168971654

About 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6R,8aR)-6-[2-[2-(acetyloxymethyl)tetrazol-5-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6R,8aR)-6-[2-[2-(acetyloxymethyl)tetrazol-5-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 168971654) has the molecular formula C27H45N5O6 and a molecular weight of 535.69 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6R,8aR)-6-[2-[2-(acetyloxymethyl)tetrazol-5-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6R,8aR)-6-[2-[2-(acetyloxymethyl)tetrazol-5-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
• PubChem CID: 168971654
• Molecular Formula: C27H45N5O6
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.34
• IUPAC Name: 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6R,8aR)-6-[2-[2-(acetyloxymethyl)tetrazol-5-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
• SMILES: CCC(CC)COC(=O)[C@@H]1C[C@H]2C[C@@H](CCc3nnn(COC(C)=O)n3)CC[C@H]2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H45N5O6/c1-7-19(8-2)16-36-25(34)23-14-22-13-20(10-12-24-28-30-32(29-24)17-37-18(3)33)9-11-21(22)15-31(23)26(35)38-27(4,5)6/h19-23H,7-17H2,1-6H3/t20-,21+,22-,23+/m1/s1
• InChIKey: YFGDVTIMVDBDMW-ACESQOTJSA-N
• XLogP: 4.15
• TPSA: 125.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6R,8aR)-6-[2-[2-(acetyloxymethyl)tetrazol-5-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?

The IUPAC name of 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6R,8aR)-6-[2-[2-(acetyloxymethyl)tetrazol-5-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (CID 168971654) is 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6R,8aR)-6-[2-[2-(acetyloxymethyl)tetrazol-5-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.

What is the SMILES notation for 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6R,8aR)-6-[2-[2-(acetyloxymethyl)tetrazol-5-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?

The canonical SMILES for 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6R,8aR)-6-[2-[2-(acetyloxymethyl)tetrazol-5-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is CCC(CC)COC(=O)[C@@H]1C[C@H]2C[C@@H](CCc3nnn(COC(C)=O)n3)CC[C@H]2CN1C(=O)OC(C)(C)C.

What is the InChIKey of 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6R,8aR)-6-[2-[2-(acetyloxymethyl)tetrazol-5-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?

The InChIKey is YFGDVTIMVDBDMW-ACESQOTJSA-N. The full InChI is InChI=1S/C27H45N5O6/c1-7-19(8-2)16-36-25(34)23-14-22-13-20(10-12-24-28-30-32(29-24)17-37-18(3)33)9-11-21(22)15-31(23)26(35)38-27(4,5)6/h19-23H,7-17H2,1-6H3/t20-,21+,22-,23+/m1/s1.

What are the key properties of 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6R,8aR)-6-[2-[2-(acetyloxymethyl)tetrazol-5-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?

2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6R,8aR)-6-[2-[2-(acetyloxymethyl)tetrazol-5-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 535.69 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6R,8aR)-6-[2-[2-(acetyloxymethyl)tetrazol-5-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 168971654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).