[1-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate

C29H43F3O4S — CID 71623065

IUPAC[1-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate
SMILESCOC(/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12)C12CC1CC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H43F3O4S/c1-18(2)19(3)9-10-20(4)23-12-13-24-21(8-7-15-27(23,24)5)16-26(35-6)28-17-22(28)11-14-25(28)36-37(33,34)29(30,31)32/h9-10,14,16,18-20,22-24,26H,7-8,11-13,15,17H2,1-6H3/b10-9+,21-16+/t19-,20+,22?,23+,24-,26?,27+,28?/m0/s1
InChIKeyXAVUQPBUURHORP-OSGLHWHTSA-N
MW544.72 g/mol
LogP7.79
Rot. Bonds9

About [1-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate

[1-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate (PubChem CID 71623065) has the molecular formula C29H43F3O4S and a molecular weight of 544.72 g/mol. Its IUPAC name is [1-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate
PubChem CID71623065
Molecular FormulaC29H43F3O4S
Molecular Weight544.72 g/mol
Exact Mass544.28
IUPAC Name[1-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate
SMILESCOC(/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12)C12CC1CC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H43F3O4S/c1-18(2)19(3)9-10-20(4)23-12-13-24-21(8-7-15-27(23,24)5)16-26(35-6)28-17-22(28)11-14-25(28)36-37(33,34)29(30,31)32/h9-10,14,16,18-20,22-24,26H,7-8,11-13,15,17H2,1-6H3/b10-9+,21-16+/t19-,20+,22?,23+,24-,26?,27+,28?/m0/s1
InChIKeyXAVUQPBUURHORP-OSGLHWHTSA-N
XLogP7.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [1-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

1-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol
CID 89395301
[(3S)-1-[(2E)-2-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate
CID 58019174
[(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate
CID 118579726
[(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate
CID 118579714
1-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 143488970
(8aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8a,10a-dimethyl-1,2,3,3a,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]indene
CID 45044030
(1R,3aS,5aR,8aR,8bS,10aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8a,10a-dimethyl-1,2,3,3a,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]indene
CID 95563086
(3S,5S,9R,10S,13S,14R,17R)-17-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162959132
[(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-bicyclo[3.1.0]hexanyl] trifluoromethanesulfonate
CID 88873152
CID 159058728
CID 159058728
3-[1-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-methylidenecyclopentan-1-ol
CID 90852189
[(9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57373528

Frequently Asked Questions

What is the IUPAC name of [1-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate?
The IUPAC name of [1-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate (CID 71623065) is [1-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate?
The canonical SMILES for [1-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate is COC(/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12)C12CC1CC=C2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [1-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate?
The InChIKey is XAVUQPBUURHORP-OSGLHWHTSA-N. The full InChI is InChI=1S/C29H43F3O4S/c1-18(2)19(3)9-10-20(4)23-12-13-24-21(8-7-15-27(23,24)5)16-26(35-6)28-17-22(28)11-14-25(28)36-37(33,34)29(30,31)32/h9-10,14,16,18-20,22-24,26H,7-8,11-13,15,17H2,1-6H3/b10-9+,21-16+/t19-,20+,22?,23+,24-,26?,27+,28?/m0/s1.
What are the key properties of [1-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate?
[1-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate has a molecular weight of 544.72 g/mol, XLogP of 7.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-bicyclo[3.1.0]hex-2-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 71623065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).