(1R,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS)-1,3',6',11-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[1,2,5,6,6a,6b,7,8,10,12,12a,12b-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one

C41H51NO3 — CID 58946024

IUPAC(1R,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS)-1,3',6',11-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[1,2,5,6,6a,6b,7,8,10,12,12a,12b-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
SMILESCC1=C2C[C@@H]3C4C(=CC(=O)C[C@H]4C)CC[C@H]3[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(Cc3ccc(Oc4ccccc4)cc3)[C@H]1[C@H]2C
InChIInChI=1S/C41H51NO3/c1-25-18-38-40(42(23-25)24-29-10-13-33(14-11-29)44-32-8-6-5-7-9-32)28(4)41(45-38)17-16-35-34-15-12-30-20-31(43)19-26(2)39(30)37(34)21-36(35)27(3)22-41/h5-11,13-14,20,25-26,28,34-35,37-40H,12,15-19,21-24H2,1-4H3/t25-,26+,28+,34-,35-,37-,38+,39?,40-,41-/m0/s1
InChIKeyJWZBLZLYNKUVKT-NUBIVLOWSA-N
MW605.86 g/mol
LogP9.16
Rot. Bonds4

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

(1R,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS)-1,3',6',11-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[1,2,5,6,6a,6b,7,8,10,12,12a,12b-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one (PubChem CID 58946024) has the molecular formula C41H51NO3 and a molecular weight of 605.86 g/mol. Its IUPAC name is (1R,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS)-1,3',6',11-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[1,2,5,6,6a,6b,7,8,10,12,12a,12b-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one.

Molecular Properties

Compound Name(1R,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS)-1,3',6',11-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[1,2,5,6,6a,6b,7,8,10,12,12a,12b-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
PubChem CID58946024
Molecular FormulaC41H51NO3
Molecular Weight605.86 g/mol
Exact Mass605.39
IUPAC Name(1R,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS)-1,3',6',11-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[1,2,5,6,6a,6b,7,8,10,12,12a,12b-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
SMILESCC1=C2C[C@@H]3C4C(=CC(=O)C[C@H]4C)CC[C@H]3[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(Cc3ccc(Oc4ccccc4)cc3)[C@H]1[C@H]2C
InChIInChI=1S/C41H51NO3/c1-25-18-38-40(42(23-25)24-29-10-13-33(14-11-29)44-32-8-6-5-7-9-32)28(4)41(45-38)17-16-35-34-15-12-30-20-31(43)19-26(2)39(30)37(34)21-36(35)27(3)22-41/h5-11,13-14,20,25-26,28,34-35,37-40H,12,15-19,21-24H2,1-4H3/t25-,26+,28+,34-,35-,37-,38+,39?,40-,41-/m0/s1
InChIKeyJWZBLZLYNKUVKT-NUBIVLOWSA-N
XLogP9.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.86
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS)-1,3',6',11-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[1,2,5,6,6a,6b,7,8,10,12,12a,12b-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS)-1,3',6',11-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[1,2,5,6,6a,6b,7,8,10,12,12a,12b-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?
The IUPAC name of (1R,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS)-1,3',6',11-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[1,2,5,6,6a,6b,7,8,10,12,12a,12b-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one (CID 58946024) is (1R,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS)-1,3',6',11-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[1,2,5,6,6a,6b,7,8,10,12,12a,12b-dodecahydronaphtho[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 (1R,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS)-1,3',6',11-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[1,2,5,6,6a,6b,7,8,10,12,12a,12b-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?
The canonical SMILES for (1R,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS)-1,3',6',11-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[1,2,5,6,6a,6b,7,8,10,12,12a,12b-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one is CC1=C2C[C@@H]3C4C(=CC(=O)C[C@H]4C)CC[C@H]3[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(Cc3ccc(Oc4ccccc4)cc3)[C@H]1[C@H]2C.
What is the InChIKey of (1R,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS)-1,3',6',11-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[1,2,5,6,6a,6b,7,8,10,12,12a,12b-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?
The InChIKey is JWZBLZLYNKUVKT-NUBIVLOWSA-N. The full InChI is InChI=1S/C41H51NO3/c1-25-18-38-40(42(23-25)24-29-10-13-33(14-11-29)44-32-8-6-5-7-9-32)28(4)41(45-38)17-16-35-34-15-12-30-20-31(43)19-26(2)39(30)37(34)21-36(35)27(3)22-41/h5-11,13-14,20,25-26,28,34-35,37-40H,12,15-19,21-24H2,1-4H3/t25-,26+,28+,34-,35-,37-,38+,39?,40-,41-/m0/s1.
What are the key properties of (1R,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS)-1,3',6',11-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[1,2,5,6,6a,6b,7,8,10,12,12a,12b-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?
(1R,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS)-1,3',6',11-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[1,2,5,6,6a,6b,7,8,10,12,12a,12b-dodecahydronaphtho[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 9.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS)-1,3',6',11-tetramethyl-4'-[(4-phenoxyphenyl)methyl]spiro[1,2,5,6,6a,6b,7,8,10,12,12a,12b-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one is sourced from PubChem (CID 58946024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).