(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

C40H60N4O3 — CID 127033988

IUPAC(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
SMILESCOc1cccc(-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)c1
InChIInChI=1S/C40H60N4O3/c1-29(2)14-10-15-30(3)16-11-17-31(4)18-12-21-36-39(7)24-23-37(38(5,6)35(39)22-25-40(36,8)45)42-47-28-32-27-44(43-41-32)33-19-13-20-34(26-33)46-9/h13-14,16,18-20,26-27,35-36,45H,10-12,15,17,21-25,28H2,1-9H3/b30-16+,31-18+,42-37+/t35-,36+,39-,40+/m0/s1
InChIKeyMDWDMARXWMQONE-RIEHVSRVSA-N
MW644.95 g/mol
LogP9.95
Rot. Bonds14

About (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

(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 (PubChem CID 127033988) has the molecular formula C40H60N4O3 and a molecular weight of 644.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127033988
Molecular FormulaC40H60N4O3
Molecular Weight644.95 g/mol
Exact Mass644.47
IUPAC Name(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
SMILESCOc1cccc(-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)c1
InChIInChI=1S/C40H60N4O3/c1-29(2)14-10-15-30(3)16-11-17-31(4)18-12-21-36-39(7)24-23-37(38(5,6)35(39)22-25-40(36,8)45)42-47-28-32-27-44(43-41-32)33-19-13-20-34(26-33)46-9/h13-14,16,18-20,26-27,35-36,45H,10-12,15,17,21-25,28H2,1-9H3/b30-16+,31-18+,42-37+/t35-,36+,39-,40+/m0/s1
InChIKeyMDWDMARXWMQONE-RIEHVSRVSA-N
XLogP9.95
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.95
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(-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)c1.
What is the InChIKey of (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?
The InChIKey is MDWDMARXWMQONE-RIEHVSRVSA-N. The full InChI is InChI=1S/C40H60N4O3/c1-29(2)14-10-15-30(3)16-11-17-31(4)18-12-21-36-39(7)24-23-37(38(5,6)35(39)22-25-40(36,8)45)42-47-28-32-27-44(43-41-32)33-19-13-20-34(26-33)46-9/h13-14,16,18-20,26-27,35-36,45H,10-12,15,17,21-25,28H2,1-9H3/b30-16+,31-18+,42-37+/t35-,36+,39-,40+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 644.95 g/mol, XLogP of 9.95, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127033988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).