(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-benzyl-3',6',11,12b-tetramethylspiro[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

C35H47NO2 — CID 11620496

IUPAC(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-benzyl-3',6',11,12b-tetramethylspiro[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
SMILESCC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(Cc3ccccc3)[C@H]1[C@H]2C
InChIInChI=1S/C35H47NO2/c1-22-16-32-33(36(20-22)21-25-8-6-5-7-9-25)24(3)35(38-32)15-13-28-29-11-10-26-17-27(37)12-14-34(26,4)31(29)18-30(28)23(2)19-35/h5-9,17,22,24,28-29,31-33H,10-16,18-21H2,1-4H3/t22-,24+,28-,29-,31-,32+,33-,34-,35-/m0/s1
InChIKeyDQYFOYVDENZYRV-UJTDLHSNSA-N
MW513.77 g/mol
LogP7.51
Rot. Bonds2

About (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-benzyl-3',6',11,12b-tetramethylspiro[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'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-benzyl-3',6',11,12b-tetramethylspiro[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 11620496) has the molecular formula C35H47NO2 and a molecular weight of 513.77 g/mol. Its IUPAC name is (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-benzyl-3',6',11,12b-tetramethylspiro[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'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-benzyl-3',6',11,12b-tetramethylspiro[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 CID11620496
Molecular FormulaC35H47NO2
Molecular Weight513.77 g/mol
Exact Mass513.36
IUPAC Name(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-benzyl-3',6',11,12b-tetramethylspiro[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
SMILESCC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(Cc3ccccc3)[C@H]1[C@H]2C
InChIInChI=1S/C35H47NO2/c1-22-16-32-33(36(20-22)21-25-8-6-5-7-9-25)24(3)35(38-32)15-13-28-29-11-10-26-17-27(37)12-14-34(26,4)31(29)18-30(28)23(2)19-35/h5-9,17,22,24,28-29,31-33H,10-16,18-21H2,1-4H3/t22-,24+,28-,29-,31-,32+,33-,34-,35-/m0/s1
InChIKeyDQYFOYVDENZYRV-UJTDLHSNSA-N
XLogP7.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.77
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-benzyl-3',6',11,12b-tetramethylspiro[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-benzyl-3',6',11,12b-tetramethylspiro[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'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-benzyl-3',6',11,12b-tetramethylspiro[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 11620496) is (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-benzyl-3',6',11,12b-tetramethylspiro[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'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-benzyl-3',6',11,12b-tetramethylspiro[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'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-benzyl-3',6',11,12b-tetramethylspiro[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=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(Cc3ccccc3)[C@H]1[C@H]2C.
What is the InChIKey of (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-benzyl-3',6',11,12b-tetramethylspiro[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 DQYFOYVDENZYRV-UJTDLHSNSA-N. The full InChI is InChI=1S/C35H47NO2/c1-22-16-32-33(36(20-22)21-25-8-6-5-7-9-25)24(3)35(38-32)15-13-28-29-11-10-26-17-27(37)12-14-34(26,4)31(29)18-30(28)23(2)19-35/h5-9,17,22,24,28-29,31-33H,10-16,18-21H2,1-4H3/t22-,24+,28-,29-,31-,32+,33-,34-,35-/m0/s1.
What are the key properties of (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-benzyl-3',6',11,12b-tetramethylspiro[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'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-benzyl-3',6',11,12b-tetramethylspiro[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 513.77 g/mol, XLogP of 7.51, 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,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-benzyl-3',6',11,12b-tetramethylspiro[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 11620496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).