(1R,2R,4aR,6E,8aS)-2,5,5,8a-tetramethyl-6-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxyimino]-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,4,4a,7,8-hexahydronaphthalen-2-ol

C42H64N4O5 — CID 127034007

IUPAC(1R,2R,4aR,6E,8aS)-2,5,5,8a-tetramethyl-6-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxyimino]-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,4,4a,7,8-hexahydronaphthalen-2-ol
SMILESCOc1cc(OC)c(-n2cc(CO/N=C3\CC[C@]4(C)[C@@H](CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@](C)(O)CC[C@H]4C3(C)C)nn2)c(OC)c1
InChIInChI=1S/C42H64N4O5/c1-29(2)15-12-16-30(3)17-13-18-31(4)19-14-20-37-41(7)23-22-38(40(5,6)36(41)21-24-42(37,8)47)44-51-28-32-27-46(45-43-32)39-34(49-10)25-33(48-9)26-35(39)50-11/h15,17,19,25-27,36-37,47H,12-14,16,18,20-24,28H2,1-11H3/b30-17+,31-19+,44-38+/t36-,37+,41-,42+/m0/s1
InChIKeyMGHVKZVOIKZTQC-IQLBONEUSA-N
MW705.00 g/mol
LogP9.97
Rot. Bonds16

About (1R,2R,4aR,6E,8aS)-2,5,5,8a-tetramethyl-6-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxyimino]-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,4,4a,7,8-hexahydronaphthalen-2-ol

(1R,2R,4aR,6E,8aS)-2,5,5,8a-tetramethyl-6-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxyimino]-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,4,4a,7,8-hexahydronaphthalen-2-ol (PubChem CID 127034007) has the molecular formula C42H64N4O5 and a molecular weight of 705.00 g/mol. Its IUPAC name is (1R,2R,4aR,6E,8aS)-2,5,5,8a-tetramethyl-6-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxyimino]-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,4,4a,7,8-hexahydronaphthalen-2-ol.

Molecular Properties

Compound Name(1R,2R,4aR,6E,8aS)-2,5,5,8a-tetramethyl-6-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxyimino]-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,4,4a,7,8-hexahydronaphthalen-2-ol
PubChem CID127034007
Molecular FormulaC42H64N4O5
Molecular Weight705.00 g/mol
Exact Mass704.49
IUPAC Name(1R,2R,4aR,6E,8aS)-2,5,5,8a-tetramethyl-6-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxyimino]-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,4,4a,7,8-hexahydronaphthalen-2-ol
SMILESCOc1cc(OC)c(-n2cc(CO/N=C3\CC[C@]4(C)[C@@H](CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@](C)(O)CC[C@H]4C3(C)C)nn2)c(OC)c1
InChIInChI=1S/C42H64N4O5/c1-29(2)15-12-16-30(3)17-13-18-31(4)19-14-20-37-41(7)23-22-38(40(5,6)36(41)21-24-42(37,8)47)44-51-28-32-27-46(45-43-32)39-34(49-10)25-33(48-9)26-35(39)50-11/h15,17,19,25-27,36-37,47H,12-14,16,18,20-24,28H2,1-11H3/b30-17+,31-19+,44-38+/t36-,37+,41-,42+/m0/s1
InChIKeyMGHVKZVOIKZTQC-IQLBONEUSA-N
XLogP9.97
TPSA100.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.00
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,2R,4aR,6E,8aS)-2,5,5,8a-tetramethyl-6-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxyimino]-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,4,4a,7,8-hexahydronaphthalen-2-ol with MolForge

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Related Compounds

[1-(2-methoxyphenyl)triazol-4-yl]methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate
CID 162653769
(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
(1R,2R,4aR,6E,8aS)-6-[[1-(3-methoxyphenyl)triazol-4-yl]methoxyimino]-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,4,4a,7,8-hexahydronaphthalen-2-ol
CID 127033988
[1-(4-methoxyphenyl)triazol-4-yl]methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate
CID 162657703

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aR,6E,8aS)-2,5,5,8a-tetramethyl-6-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxyimino]-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,4,4a,7,8-hexahydronaphthalen-2-ol?
The IUPAC name of (1R,2R,4aR,6E,8aS)-2,5,5,8a-tetramethyl-6-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxyimino]-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,4,4a,7,8-hexahydronaphthalen-2-ol (CID 127034007) is (1R,2R,4aR,6E,8aS)-2,5,5,8a-tetramethyl-6-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxyimino]-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,4,4a,7,8-hexahydronaphthalen-2-ol.
What is the SMILES notation for (1R,2R,4aR,6E,8aS)-2,5,5,8a-tetramethyl-6-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxyimino]-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,4,4a,7,8-hexahydronaphthalen-2-ol?
The canonical SMILES for (1R,2R,4aR,6E,8aS)-2,5,5,8a-tetramethyl-6-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxyimino]-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,4,4a,7,8-hexahydronaphthalen-2-ol is COc1cc(OC)c(-n2cc(CO/N=C3\CC[C@]4(C)[C@@H](CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@](C)(O)CC[C@H]4C3(C)C)nn2)c(OC)c1.
What is the InChIKey of (1R,2R,4aR,6E,8aS)-2,5,5,8a-tetramethyl-6-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxyimino]-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,4,4a,7,8-hexahydronaphthalen-2-ol?
The InChIKey is MGHVKZVOIKZTQC-IQLBONEUSA-N. The full InChI is InChI=1S/C42H64N4O5/c1-29(2)15-12-16-30(3)17-13-18-31(4)19-14-20-37-41(7)23-22-38(40(5,6)36(41)21-24-42(37,8)47)44-51-28-32-27-46(45-43-32)39-34(49-10)25-33(48-9)26-35(39)50-11/h15,17,19,25-27,36-37,47H,12-14,16,18,20-24,28H2,1-11H3/b30-17+,31-19+,44-38+/t36-,37+,41-,42+/m0/s1.
What are the key properties of (1R,2R,4aR,6E,8aS)-2,5,5,8a-tetramethyl-6-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxyimino]-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,4,4a,7,8-hexahydronaphthalen-2-ol?
(1R,2R,4aR,6E,8aS)-2,5,5,8a-tetramethyl-6-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxyimino]-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,4,4a,7,8-hexahydronaphthalen-2-ol has a molecular weight of 705.00 g/mol, XLogP of 9.97, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aR,6E,8aS)-2,5,5,8a-tetramethyl-6-[[1-(2,4,6-trimethoxyphenyl)triazol-4-yl]methoxyimino]-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,4,4a,7,8-hexahydronaphthalen-2-ol is sourced from PubChem (CID 127034007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).