3',6',11,12b-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one

C41H51NO3 — CID 73008197

About 3',6',11,12b-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one

3',6',11,12b-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one (PubChem CID 73008197) has the molecular formula C41H51NO3 and a molecular weight of 605.86 g/mol. Its IUPAC name is 3',6',11,12b-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-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',6',11,12b-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
• PubChem CID: 73008197
• Molecular Formula: C41H51NO3
• Molecular Weight: 605.86 g/mol
• Exact Mass: 605.39
• IUPAC Name: 3',6',11,12b-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
• SMILES: CC1=C2CC3C(CCC4=CC(=O)CCC43C)C2CCC2(C1)OC1CC(C)CN(Cc3ccc(Oc4ccccc4)cc3)C1C2C
• InChI: InChI=1S/C41H51NO3/c1-26-20-38-39(42(24-26)25-29-10-13-33(14-11-29)44-32-8-6-5-7-9-32)28(3)41(45-38)19-17-34-35-15-12-30-21-31(43)16-18-40(30,4)37(35)22-36(34)27(2)23-41/h5-11,13-14,21,26,28,34-35,37-39H,12,15-20,22-25H2,1-4H3
• InChIKey: ZHYRWIYCDRBZSV-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.86
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3',6',11,12b-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-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',6',11,12b-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one (CID 73008197) is 3',6',11,12b-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-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',6',11,12b-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-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',6',11,12b-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one is CC1=C2CC3C(CCC4=CC(=O)CCC43C)C2CCC2(C1)OC1CC(C)CN(Cc3ccc(Oc4ccccc4)cc3)C1C2C.

What is the InChIKey of 3',6',11,12b-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?

The InChIKey is ZHYRWIYCDRBZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51NO3/c1-26-20-38-39(42(24-26)25-29-10-13-33(14-11-29)44-32-8-6-5-7-9-32)28(3)41(45-38)19-17-34-35-15-12-30-21-31(43)16-18-40(30,4)37(35)22-36(34)27(2)23-41/h5-11,13-14,21,26,28,34-35,37-39H,12,15-20,22-25H2,1-4H3.

What are the key properties of 3',6',11,12b-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?

3',6',11,12b-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-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 605.86 g/mol, XLogP of 9.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3',6',11,12b-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-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 73008197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).