(1S,3'R,3'aS,4aR,4bS,6'S,7S,7'aR,10aS)-1,3',6',9-tetramethyl-4'-methylsulfonyl-1-propylspiro[2,3,4,4a,4b,5,6,8,10,10a-decahydrobenzo[a]azulene-7,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]

C28H47NO3S — CID 145472366

About (1S,3'R,3'aS,4aR,4bS,6'S,7S,7'aR,10aS)-1,3',6',9-tetramethyl-4'-methylsulfonyl-1-propylspiro[2,3,4,4a,4b,5,6,8,10,10a-decahydrobenzo[a]azulene-7,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]

(1S,3'R,3'aS,4aR,4bS,6'S,7S,7'aR,10aS)-1,3',6',9-tetramethyl-4'-methylsulfonyl-1-propylspiro[2,3,4,4a,4b,5,6,8,10,10a-decahydrobenzo[a]azulene-7,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine] (PubChem CID 145472366) has the molecular formula C28H47NO3S and a molecular weight of 477.76 g/mol. Its IUPAC name is (1S,3'R,3'aS,4aR,4bS,6'S,7S,7'aR,10aS)-1,3',6',9-tetramethyl-4'-methylsulfonyl-1-propylspiro[2,3,4,4a,4b,5,6,8,10,10a-decahydrobenzo[a]azulene-7,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine].

Molecular Properties

• Compound Name: (1S,3'R,3'aS,4aR,4bS,6'S,7S,7'aR,10aS)-1,3',6',9-tetramethyl-4'-methylsulfonyl-1-propylspiro[2,3,4,4a,4b,5,6,8,10,10a-decahydrobenzo[a]azulene-7,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]
• PubChem CID: 145472366
• Molecular Formula: C28H47NO3S
• Molecular Weight: 477.76 g/mol
• Exact Mass: 477.33
• IUPAC Name: (1S,3'R,3'aS,4aR,4bS,6'S,7S,7'aR,10aS)-1,3',6',9-tetramethyl-4'-methylsulfonyl-1-propylspiro[2,3,4,4a,4b,5,6,8,10,10a-decahydrobenzo[a]azulene-7,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]
• SMILES: CCC[C@@]1(C)CCC[C@H]2[C@@H]3CC[C@@]4(CC(C)=C3C[C@@H]21)O[C@@H]1C[C@H](C)CN(S(C)(=O)=O)[C@H]1[C@H]4C
• InChI: InChI=1S/C28H47NO3S/c1-7-11-27(5)12-8-9-22-21-10-13-28(16-19(3)23(21)15-24(22)27)20(4)26-25(32-28)14-18(2)17-29(26)33(6,30)31/h18,20-22,24-26H,7-17H2,1-6H3/t18-,20+,21-,22-,24-,25+,26-,27-,28-/m0/s1
• InChIKey: FDKPAWGUOLFDKW-MFCSQPEWSA-N
• XLogP: 6.17
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.76
LogP ≤ 5	6.17
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 (1S,3'R,3'aS,4aR,4bS,6'S,7S,7'aR,10aS)-1,3',6',9-tetramethyl-4'-methylsulfonyl-1-propylspiro[2,3,4,4a,4b,5,6,8,10,10a-decahydrobenzo[a]azulene-7,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]?

The IUPAC name of (1S,3'R,3'aS,4aR,4bS,6'S,7S,7'aR,10aS)-1,3',6',9-tetramethyl-4'-methylsulfonyl-1-propylspiro[2,3,4,4a,4b,5,6,8,10,10a-decahydrobenzo[a]azulene-7,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine] (CID 145472366) is (1S,3'R,3'aS,4aR,4bS,6'S,7S,7'aR,10aS)-1,3',6',9-tetramethyl-4'-methylsulfonyl-1-propylspiro[2,3,4,4a,4b,5,6,8,10,10a-decahydrobenzo[a]azulene-7,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine].

What is the SMILES notation for (1S,3'R,3'aS,4aR,4bS,6'S,7S,7'aR,10aS)-1,3',6',9-tetramethyl-4'-methylsulfonyl-1-propylspiro[2,3,4,4a,4b,5,6,8,10,10a-decahydrobenzo[a]azulene-7,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]?

The canonical SMILES for (1S,3'R,3'aS,4aR,4bS,6'S,7S,7'aR,10aS)-1,3',6',9-tetramethyl-4'-methylsulfonyl-1-propylspiro[2,3,4,4a,4b,5,6,8,10,10a-decahydrobenzo[a]azulene-7,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine] is CCC[C@@]1(C)CCC[C@H]2[C@@H]3CC[C@@]4(CC(C)=C3C[C@@H]21)O[C@@H]1C[C@H](C)CN(S(C)(=O)=O)[C@H]1[C@H]4C.

What is the InChIKey of (1S,3'R,3'aS,4aR,4bS,6'S,7S,7'aR,10aS)-1,3',6',9-tetramethyl-4'-methylsulfonyl-1-propylspiro[2,3,4,4a,4b,5,6,8,10,10a-decahydrobenzo[a]azulene-7,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]?

The InChIKey is FDKPAWGUOLFDKW-MFCSQPEWSA-N. The full InChI is InChI=1S/C28H47NO3S/c1-7-11-27(5)12-8-9-22-21-10-13-28(16-19(3)23(21)15-24(22)27)20(4)26-25(32-28)14-18(2)17-29(26)33(6,30)31/h18,20-22,24-26H,7-17H2,1-6H3/t18-,20+,21-,22-,24-,25+,26-,27-,28-/m0/s1.

What are the key properties of (1S,3'R,3'aS,4aR,4bS,6'S,7S,7'aR,10aS)-1,3',6',9-tetramethyl-4'-methylsulfonyl-1-propylspiro[2,3,4,4a,4b,5,6,8,10,10a-decahydrobenzo[a]azulene-7,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]?

(1S,3'R,3'aS,4aR,4bS,6'S,7S,7'aR,10aS)-1,3',6',9-tetramethyl-4'-methylsulfonyl-1-propylspiro[2,3,4,4a,4b,5,6,8,10,10a-decahydrobenzo[a]azulene-7,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine] has a molecular weight of 477.76 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3'R,3'aS,4aR,4bS,6'S,7S,7'aR,10aS)-1,3',6',9-tetramethyl-4'-methylsulfonyl-1-propylspiro[2,3,4,4a,4b,5,6,8,10,10a-decahydrobenzo[a]azulene-7,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine] is sourced from PubChem (CID 145472366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).