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

C49H67N3O6 — CID 127033413

IUPAC(3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one
SMILESCOc1cc(OC)c(-n2cc(COc3ccc(/C=C4\C[C@]5(C)[C@@H](CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@](C)(O)CC[C@H]5C(C)(C)C4=O)cc3)nn2)c(OC)c1
InChIInChI=1S/C49H67N3O6/c1-33(2)15-12-16-34(3)17-13-18-35(4)19-14-20-44-48(7)30-37(46(53)47(5,6)43(48)25-26-49(44,8)54)27-36-21-23-39(24-22-36)58-32-38-31-52(51-50-38)45-41(56-10)28-40(55-9)29-42(45)57-11/h15,17,19,21-24,27-29,31,43-44,54H,12-14,16,18,20,25-26,30,32H2,1-11H3/b34-17+,35-19+,37-27+/t43-,44+,48-,49+/m0/s1
InChIKeyCXBYLKVTQZQIFN-FHTLYSAFSA-N
MW794.09 g/mol
LogP11.24
Rot. Bonds17

About (3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-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)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one (PubChem CID 127033413) has the molecular formula C49H67N3O6 and a molecular weight of 794.09 g/mol. Its IUPAC name is (3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-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)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one
PubChem CID127033413
Molecular FormulaC49H67N3O6
Molecular Weight794.09 g/mol
Exact Mass793.50
IUPAC Name(3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one
SMILESCOc1cc(OC)c(-n2cc(COc3ccc(/C=C4\C[C@]5(C)[C@@H](CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@](C)(O)CC[C@H]5C(C)(C)C4=O)cc3)nn2)c(OC)c1
InChIInChI=1S/C49H67N3O6/c1-33(2)15-12-16-34(3)17-13-18-35(4)19-14-20-44-48(7)30-37(46(53)47(5,6)43(48)25-26-49(44,8)54)27-36-21-23-39(24-22-36)58-32-38-31-52(51-50-38)45-41(56-10)28-40(55-9)29-42(45)57-11/h15,17,19,21-24,27-29,31,43-44,54H,12-14,16,18,20,25-26,30,32H2,1-11H3/b34-17+,35-19+,37-27+/t43-,44+,48-,49+/m0/s1
InChIKeyCXBYLKVTQZQIFN-FHTLYSAFSA-N
XLogP11.24
TPSA104.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.09
LogP ≤ 511.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-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)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one (CID 127033413) is (3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-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)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-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)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one is COc1cc(OC)c(-n2cc(COc3ccc(/C=C4\C[C@]5(C)[C@@H](CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@](C)(O)CC[C@H]5C(C)(C)C4=O)cc3)nn2)c(OC)c1.
What is the InChIKey of (3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one?
The InChIKey is CXBYLKVTQZQIFN-FHTLYSAFSA-N. The full InChI is InChI=1S/C49H67N3O6/c1-33(2)15-12-16-34(3)17-13-18-35(4)19-14-20-44-48(7)30-37(46(53)47(5,6)43(48)25-26-49(44,8)54)27-36-21-23-39(24-22-36)58-32-38-31-52(51-50-38)45-41(56-10)28-40(55-9)29-42(45)57-11/h15,17,19,21-24,27-29,31,43-44,54H,12-14,16,18,20,25-26,30,32H2,1-11H3/b34-17+,35-19+,37-27+/t43-,44+,48-,49+/m0/s1.
What are the key properties of (3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-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)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-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 794.09 g/mol, XLogP of 11.24, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-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 127033413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).