(3E,4aS,5R,6R,8aR)-3-[[4-[[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one

C46H58Cl2N4O5 — CID 127033712

IUPAC(3E,4aS,5R,6R,8aR)-3-[[4-[[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)C/C(=C\c3ccc(OCc4cn(-c5c(Cl)cc([N+](=O)[O-])cc5Cl)nn4)cc3)C(=O)C(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C46H58Cl2N4O5/c1-30(2)12-9-13-31(3)14-10-15-32(4)16-11-17-41-45(7)27-34(43(53)44(5,6)40(45)22-23-46(41,8)54)24-33-18-20-37(21-19-33)57-29-35-28-51(50-49-35)42-38(47)25-36(52(55)56)26-39(42)48/h12,14,16,18-21,24-26,28,40-41,54H,9-11,13,15,17,22-23,27,29H2,1-8H3/b31-14+,32-16+,34-24+/t40-,41+,45-,46+/m0/s1
InChIKeyBENGCMAXJLFDOQ-JSTBXDIQSA-N
MW817.90 g/mol
LogP12.43
Rot. Bonds15

About (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one

(3E,4aS,5R,6R,8aR)-3-[[4-[[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one (PubChem CID 127033712) has the molecular formula C46H58Cl2N4O5 and a molecular weight of 817.90 g/mol. Its IUPAC name is (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4aS,5R,6R,8aR)-3-[[4-[[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one
PubChem CID127033712
Molecular FormulaC46H58Cl2N4O5
Molecular Weight817.90 g/mol
Exact Mass816.38
IUPAC Name(3E,4aS,5R,6R,8aR)-3-[[4-[[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)C/C(=C\c3ccc(OCc4cn(-c5c(Cl)cc([N+](=O)[O-])cc5Cl)nn4)cc3)C(=O)C(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C46H58Cl2N4O5/c1-30(2)12-9-13-31(3)14-10-15-32(4)16-11-17-41-45(7)27-34(43(53)44(5,6)40(45)22-23-46(41,8)54)24-33-18-20-37(21-19-33)57-29-35-28-51(50-49-35)42-38(47)25-36(52(55)56)26-39(42)48/h12,14,16,18-21,24-26,28,40-41,54H,9-11,13,15,17,22-23,27,29H2,1-8H3/b31-14+,32-16+,34-24+/t40-,41+,45-,46+/m0/s1
InChIKeyBENGCMAXJLFDOQ-JSTBXDIQSA-N
XLogP12.43
TPSA120.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.90
LogP ≤ 512.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one (CID 127033712) is (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)C/C(=C\c3ccc(OCc4cn(-c5c(Cl)cc([N+](=O)[O-])cc5Cl)nn4)cc3)C(=O)C(C)(C)[C@@H]2CC[C@@]1(C)O.
What is the InChIKey of (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one?
The InChIKey is BENGCMAXJLFDOQ-JSTBXDIQSA-N. The full InChI is InChI=1S/C46H58Cl2N4O5/c1-30(2)12-9-13-31(3)14-10-15-32(4)16-11-17-41-45(7)27-34(43(53)44(5,6)40(45)22-23-46(41,8)54)24-33-18-20-37(21-19-33)57-29-35-28-51(50-49-35)42-38(47)25-36(52(55)56)26-39(42)48/h12,14,16,18-21,24-26,28,40-41,54H,9-11,13,15,17,22-23,27,29H2,1-8H3/b31-14+,32-16+,34-24+/t40-,41+,45-,46+/m0/s1.
What are the key properties of (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one?
(3E,4aS,5R,6R,8aR)-3-[[4-[[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one has a molecular weight of 817.90 g/mol, XLogP of 12.43, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4aS,5R,6R,8aR)-3-[[4-[[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 127033712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).