benzyl (2Z,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-2-(hydroxymethylidene)-3',6',11,12b-tetramethyl-3-oxospiro[1,4,4a,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

C37H49NO5 — CID 71063935

About benzyl (2Z,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-2-(hydroxymethylidene)-3',6',11,12b-tetramethyl-3-oxospiro[1,4,4a,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 (2Z,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-2-(hydroxymethylidene)-3',6',11,12b-tetramethyl-3-oxospiro[1,4,4a,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 71063935) has the molecular formula C37H49NO5 and a molecular weight of 587.80 g/mol. Its IUPAC name is benzyl (2Z,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-2-(hydroxymethylidene)-3',6',11,12b-tetramethyl-3-oxospiro[1,4,4a,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 (2Z,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-2-(hydroxymethylidene)-3',6',11,12b-tetramethyl-3-oxospiro[1,4,4a,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: 71063935
• Molecular Formula: C37H49NO5
• Molecular Weight: 587.80 g/mol
• Exact Mass: 587.36
• IUPAC Name: benzyl (2Z,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-2-(hydroxymethylidene)-3',6',11,12b-tetramethyl-3-oxospiro[1,4,4a,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=C2C[C@H]3[C@@H](CCC4CC(=O)/C(=C\O)C[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(C(=O)OCc3ccccc3)[C@H]1[C@H]2C
• InChI: InChI=1S/C37H49NO5/c1-22-14-33-34(38(19-22)35(41)42-21-25-8-6-5-7-9-25)24(3)37(43-33)13-12-28-29-11-10-27-15-32(40)26(20-39)18-36(27,4)31(29)16-30(28)23(2)17-37/h5-9,20,22,24,27-29,31,33-34,39H,10-19,21H2,1-4H3/b26-20-/t22-,24+,27?,28-,29-,31-,33+,34-,36-,37-/m0/s1
• InChIKey: ZAJLGJGEKZWJDH-ZASMQRJOSA-N
• XLogP: 7.78
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.80
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2Z,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-2-(hydroxymethylidene)-3',6',11,12b-tetramethyl-3-oxospiro[1,4,4a,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 (2Z,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-2-(hydroxymethylidene)-3',6',11,12b-tetramethyl-3-oxospiro[1,4,4a,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 71063935) is benzyl (2Z,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-2-(hydroxymethylidene)-3',6',11,12b-tetramethyl-3-oxospiro[1,4,4a,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 (2Z,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-2-(hydroxymethylidene)-3',6',11,12b-tetramethyl-3-oxospiro[1,4,4a,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 (2Z,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-2-(hydroxymethylidene)-3',6',11,12b-tetramethyl-3-oxospiro[1,4,4a,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=C2C[C@H]3[C@@H](CCC4CC(=O)/C(=C\O)C[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(C(=O)OCc3ccccc3)[C@H]1[C@H]2C.

What is the InChIKey of benzyl (2Z,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-2-(hydroxymethylidene)-3',6',11,12b-tetramethyl-3-oxospiro[1,4,4a,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 ZAJLGJGEKZWJDH-ZASMQRJOSA-N. The full InChI is InChI=1S/C37H49NO5/c1-22-14-33-34(38(19-22)35(41)42-21-25-8-6-5-7-9-25)24(3)37(43-33)13-12-28-29-11-10-27-15-32(40)26(20-39)18-36(27,4)31(29)16-30(28)23(2)17-37/h5-9,20,22,24,27-29,31,33-34,39H,10-19,21H2,1-4H3/b26-20-/t22-,24+,27?,28-,29-,31-,33+,34-,36-,37-/m0/s1.

What are the key properties of benzyl (2Z,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-2-(hydroxymethylidene)-3',6',11,12b-tetramethyl-3-oxospiro[1,4,4a,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 (2Z,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-2-(hydroxymethylidene)-3',6',11,12b-tetramethyl-3-oxospiro[1,4,4a,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 587.80 g/mol, XLogP of 7.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2Z,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-2-(hydroxymethylidene)-3',6',11,12b-tetramethyl-3-oxospiro[1,4,4a,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 71063935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).