(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,12aS,12bS)-3',6',11,12b-tetramethyl-4'-propylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one

C31H49NO2 — CID 163857233

About (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,12aS,12bS)-3',6',11,12b-tetramethyl-4'-propylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one

(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,12aS,12bS)-3',6',11,12b-tetramethyl-4'-propylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one (PubChem CID 163857233) has the molecular formula C31H49NO2 and a molecular weight of 467.74 g/mol. Its IUPAC name is (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,12aS,12bS)-3',6',11,12b-tetramethyl-4'-propylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one.

Molecular Properties

• Compound Name: (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,12aS,12bS)-3',6',11,12b-tetramethyl-4'-propylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
• PubChem CID: 163857233
• Molecular Formula: C31H49NO2
• Molecular Weight: 467.74 g/mol
• Exact Mass: 467.38
• IUPAC Name: (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,12aS,12bS)-3',6',11,12b-tetramethyl-4'-propylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
• SMILES: CCCN1C[C@@H](C)C[C@H]2OC3(CC[C@@H]4C(=C(C)C3)C[C@H]3[C@H]4CC[C@@H]4CC(=O)CC[C@@]43C)[C@H](C)[C@@H]21
• InChI: InChI=1S/C31H49NO2/c1-6-13-32-18-19(2)14-28-29(32)21(4)31(34-28)12-10-24-25-8-7-22-15-23(33)9-11-30(22,5)27(25)16-26(24)20(3)17-31/h19,21-22,24-25,27-29H,6-18H2,1-5H3/t19-,21+,22+,24-,25-,27-,28+,29-,30-,31?/m0/s1
• InChIKey: OZIQPDFFVSXFIO-KCQPDJFCSA-N
• XLogP: 6.80
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.74
LogP ≤ 5	6.80
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 (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,12aS,12bS)-3',6',11,12b-tetramethyl-4'-propylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?

The IUPAC name of (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,12aS,12bS)-3',6',11,12b-tetramethyl-4'-propylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one (CID 163857233) is (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,12aS,12bS)-3',6',11,12b-tetramethyl-4'-propylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one.

What is the SMILES notation for (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,12aS,12bS)-3',6',11,12b-tetramethyl-4'-propylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?

The canonical SMILES for (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,12aS,12bS)-3',6',11,12b-tetramethyl-4'-propylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one is CCCN1C[C@@H](C)C[C@H]2OC3(CC[C@@H]4C(=C(C)C3)C[C@H]3[C@H]4CC[C@@H]4CC(=O)CC[C@@]43C)[C@H](C)[C@@H]21.

What is the InChIKey of (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,12aS,12bS)-3',6',11,12b-tetramethyl-4'-propylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?

The InChIKey is OZIQPDFFVSXFIO-KCQPDJFCSA-N. The full InChI is InChI=1S/C31H49NO2/c1-6-13-32-18-19(2)14-28-29(32)21(4)31(34-28)12-10-24-25-8-7-22-15-23(33)9-11-30(22,5)27(25)16-26(24)20(3)17-31/h19,21-22,24-25,27-29H,6-18H2,1-5H3/t19-,21+,22+,24-,25-,27-,28+,29-,30-,31?/m0/s1.

What are the key properties of (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,12aS,12bS)-3',6',11,12b-tetramethyl-4'-propylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?

(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,12aS,12bS)-3',6',11,12b-tetramethyl-4'-propylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one has a molecular weight of 467.74 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,12aS,12bS)-3',6',11,12b-tetramethyl-4'-propylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one is sourced from PubChem (CID 163857233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).