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

C44H55NO6 — CID 59130402

About benzyl (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-phenylmethoxycarbonyloxyspiro[1,2,3,4,6,6a,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 (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-phenylmethoxycarbonyloxyspiro[1,2,3,4,6,6a,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 59130402) has the molecular formula C44H55NO6 and a molecular weight of 693.93 g/mol. Its IUPAC name is benzyl (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-phenylmethoxycarbonyloxyspiro[1,2,3,4,6,6a,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 (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-phenylmethoxycarbonyloxyspiro[1,2,3,4,6,6a,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: 59130402
• Molecular Formula: C44H55NO6
• Molecular Weight: 693.93 g/mol
• Exact Mass: 693.40
• IUPAC Name: benzyl (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-phenylmethoxycarbonyloxyspiro[1,2,3,4,6,6a,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](CC=C4C[C@@H](OC(=O)OCc5ccccc5)CC[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/C44H55NO6/c1-28-21-39-40(45(25-28)41(46)48-26-31-11-7-5-8-12-31)30(3)44(51-39)20-18-35-36-16-15-33-22-34(50-42(47)49-27-32-13-9-6-10-14-32)17-19-43(33,4)38(36)23-37(35)29(2)24-44/h5-15,28,30,34-36,38-40H,16-27H2,1-4H3/t28-,30+,34-,35-,36-,38-,39+,40-,43-,44-/m0/s1
• InChIKey: JYUYJPWUONVNHE-VHPPBSONSA-N
• XLogP: 9.80
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.93
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-phenylmethoxycarbonyloxyspiro[1,2,3,4,6,6a,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 (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-phenylmethoxycarbonyloxyspiro[1,2,3,4,6,6a,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 59130402) is benzyl (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-phenylmethoxycarbonyloxyspiro[1,2,3,4,6,6a,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 (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-phenylmethoxycarbonyloxyspiro[1,2,3,4,6,6a,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 (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-phenylmethoxycarbonyloxyspiro[1,2,3,4,6,6a,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](CC=C4C[C@@H](OC(=O)OCc5ccccc5)CC[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 (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-phenylmethoxycarbonyloxyspiro[1,2,3,4,6,6a,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 JYUYJPWUONVNHE-VHPPBSONSA-N. The full InChI is InChI=1S/C44H55NO6/c1-28-21-39-40(45(25-28)41(46)48-26-31-11-7-5-8-12-31)30(3)44(51-39)20-18-35-36-16-15-33-22-34(50-42(47)49-27-32-13-9-6-10-14-32)17-19-43(33,4)38(36)23-37(35)29(2)24-44/h5-15,28,30,34-36,38-40H,16-27H2,1-4H3/t28-,30+,34-,35-,36-,38-,39+,40-,43-,44-/m0/s1.

What are the key properties of benzyl (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-phenylmethoxycarbonyloxyspiro[1,2,3,4,6,6a,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 (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-phenylmethoxycarbonyloxyspiro[1,2,3,4,6,6a,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 693.93 g/mol, XLogP of 9.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-phenylmethoxycarbonyloxyspiro[1,2,3,4,6,6a,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 59130402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).