benzyl (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bR)-3,3',6',11,12b-pentamethylspiro[1,2,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate

C37H51NO3 — CID 59130398

About benzyl (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bR)-3,3',6',11,12b-pentamethylspiro[1,2,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate

benzyl (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bR)-3,3',6',11,12b-pentamethylspiro[1,2,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate (PubChem CID 59130398) has the molecular formula C37H51NO3 and a molecular weight of 557.82 g/mol. Its IUPAC name is benzyl (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bR)-3,3',6',11,12b-pentamethylspiro[1,2,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate.

Molecular Properties

• Compound Name: benzyl (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bR)-3,3',6',11,12b-pentamethylspiro[1,2,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
• PubChem CID: 59130398
• Molecular Formula: C37H51NO3
• Molecular Weight: 557.82 g/mol
• Exact Mass: 557.39
• IUPAC Name: benzyl (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bR)-3,3',6',11,12b-pentamethylspiro[1,2,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
• SMILES: CC1=C[C@H]2CC[C@H]3[C@@H]4CC[C@@]5(CC(C)=C4C[C@@H]3[C@@]2(C)CC1)O[C@@H]1C[C@H](C)CN(C(=O)OCc2ccccc2)[C@H]1[C@H]5C
• InChI: InChI=1S/C37H51NO3/c1-23-13-15-36(5)28(17-23)11-12-30-29-14-16-37(20-25(3)31(29)19-32(30)36)26(4)34-33(41-37)18-24(2)21-38(34)35(39)40-22-27-9-7-6-8-10-27/h6-10,17,24,26,28-30,32-34H,11-16,18-22H2,1-5H3/t24-,26+,28+,29-,30-,32-,33+,34-,36-,37-/m0/s1
• InChIKey: SQXRPQWBPVKRKR-JTVYPXMLSA-N
• XLogP: 8.72
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.82
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bR)-3,3',6',11,12b-pentamethylspiro[1,2,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate?

The IUPAC name of benzyl (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bR)-3,3',6',11,12b-pentamethylspiro[1,2,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate (CID 59130398) is benzyl (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bR)-3,3',6',11,12b-pentamethylspiro[1,2,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate.

What is the SMILES notation for benzyl (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bR)-3,3',6',11,12b-pentamethylspiro[1,2,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate?

The canonical SMILES for benzyl (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bR)-3,3',6',11,12b-pentamethylspiro[1,2,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate is CC1=C[C@H]2CC[C@H]3[C@@H]4CC[C@@]5(CC(C)=C4C[C@@H]3[C@@]2(C)CC1)O[C@@H]1C[C@H](C)CN(C(=O)OCc2ccccc2)[C@H]1[C@H]5C.

What is the InChIKey of benzyl (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bR)-3,3',6',11,12b-pentamethylspiro[1,2,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate?

The InChIKey is SQXRPQWBPVKRKR-JTVYPXMLSA-N. The full InChI is InChI=1S/C37H51NO3/c1-23-13-15-36(5)28(17-23)11-12-30-29-14-16-37(20-25(3)31(29)19-32(30)36)26(4)34-33(41-37)18-24(2)21-38(34)35(39)40-22-27-9-7-6-8-10-27/h6-10,17,24,26,28-30,32-34H,11-16,18-22H2,1-5H3/t24-,26+,28+,29-,30-,32-,33+,34-,36-,37-/m0/s1.

What are the key properties of benzyl (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bR)-3,3',6',11,12b-pentamethylspiro[1,2,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate?

benzyl (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bR)-3,3',6',11,12b-pentamethylspiro[1,2,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate has a molecular weight of 557.82 g/mol, XLogP of 8.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bR)-3,3',6',11,12b-pentamethylspiro[1,2,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate is sourced from PubChem (CID 59130398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).