(6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(3S,5S)-2,3,5-trimethylcyclohexen-1-yl]ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol;[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate;(3S,5S)-1-ethynyl-2,3,5-trimethylcyclohexene;methane

C60H97F3O5S — CID 161414178

IUPAC(6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(3S,5S)-2,3,5-trimethylcyclohexen-1-yl]ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol;[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate;(3S,5S)-1-ethynyl-2,3,5-trimethylcyclohexene;methane
SMILESC.C#CC1=C(C)[C@@H](C)C[C@H](C)C1.CC1=C(C#CC2=CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](C)C[C@@H]1C.C[C@H](CCCC(C)(C)O)[C@H]1CCC2C(OS(=O)(=O)C(F)(F)F)=CCC[C@@]21C
InChIInChI=1S/C29H46O.C19H31F3O4S.C11H16.CH4/c1-20-18-22(3)23(4)25(19-20)13-12-24-11-9-17-29(7)26(14-15-27(24)29)21(2)10-8-16-28(5,6)30;1-13(7-5-11-17(2,3)23)14-9-10-15-16(8-6-12-18(14,15)4)26-27(24,25)19(20,21)22;1-5-11-7-8(2)6-9(3)10(11)4;/h11,20-22,26-27,30H,8-10,14-19H2,1-7H3;8,13-15,23H,5-7,9-12H2,1-4H3;1,8-9H,6-7H2,2-4H3;1H4/t20-,21+,22-,26+,27?,29+;13-,14-,15?,18-;8-,9-;/m010./s1
InChIKeyVVVYSSZKUUGDLZ-AFRCTXIZSA-N
MW987.49 g/mol
LogP16.48
Rot. Bonds12

About (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(3S,5S)-2,3,5-trimethylcyclohexen-1-yl]ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol;[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate;(3S,5S)-1-ethynyl-2,3,5-trimethylcyclohexene;methane

(6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(3S,5S)-2,3,5-trimethylcyclohexen-1-yl]ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol;[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate;(3S,5S)-1-ethynyl-2,3,5-trimethylcyclohexene;methane (PubChem CID 161414178) has the molecular formula C60H97F3O5S and a molecular weight of 987.49 g/mol. Its IUPAC name is (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(3S,5S)-2,3,5-trimethylcyclohexen-1-yl]ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol;[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate;(3S,5S)-1-ethynyl-2,3,5-trimethylcyclohexene;methane.

Molecular Properties

Compound Name(6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(3S,5S)-2,3,5-trimethylcyclohexen-1-yl]ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol;[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate;(3S,5S)-1-ethynyl-2,3,5-trimethylcyclohexene;methane
PubChem CID161414178
Molecular FormulaC60H97F3O5S
Molecular Weight987.49 g/mol
Exact Mass986.70
IUPAC Name(6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(3S,5S)-2,3,5-trimethylcyclohexen-1-yl]ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol;[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate;(3S,5S)-1-ethynyl-2,3,5-trimethylcyclohexene;methane
SMILESC.C#CC1=C(C)[C@@H](C)C[C@H](C)C1.CC1=C(C#CC2=CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](C)C[C@@H]1C.C[C@H](CCCC(C)(C)O)[C@H]1CCC2C(OS(=O)(=O)C(F)(F)F)=CCC[C@@]21C
InChIInChI=1S/C29H46O.C19H31F3O4S.C11H16.CH4/c1-20-18-22(3)23(4)25(19-20)13-12-24-11-9-17-29(7)26(14-15-27(24)29)21(2)10-8-16-28(5,6)30;1-13(7-5-11-17(2,3)23)14-9-10-15-16(8-6-12-18(14,15)4)26-27(24,25)19(20,21)22;1-5-11-7-8(2)6-9(3)10(11)4;/h11,20-22,26-27,30H,8-10,14-19H2,1-7H3;8,13-15,23H,5-7,9-12H2,1-4H3;1,8-9H,6-7H2,2-4H3;1H4/t20-,21+,22-,26+,27?,29+;13-,14-,15?,18-;8-,9-;/m010./s1
InChIKeyVVVYSSZKUUGDLZ-AFRCTXIZSA-N
XLogP16.48
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.49
LogP ≤ 516.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(3S,5S)-2,3,5-trimethylcyclohexen-1-yl]ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol;[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate;(3S,5S)-1-ethynyl-2,3,5-trimethylcyclohexene;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[7a-methyl-4-[2-(2,3,5-trimethylcyclohexen-1-yl)ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol
CID 20736608
[(7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
CID 89472497
[(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
CID 59054934
[(7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
CID 89472765
(1S,3S)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol
CID 10668846
[(1R,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidenecyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 89461059
3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 74992440
(1R,2S,3R)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)-4-methylcyclohex-4-ene-1,3-diol
CID 45484891
(1R,2R,3R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)-4-methylcyclohex-4-ene-1,3-diol
CID 91475875
(6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol
CID 102001193
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonic acid
CID 175310461
(1R,3S)-5-[(Z)-2-[(1S,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol
CID 163510138

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(3S,5S)-2,3,5-trimethylcyclohexen-1-yl]ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol;[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate;(3S,5S)-1-ethynyl-2,3,5-trimethylcyclohexene;methane?
The IUPAC name of (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(3S,5S)-2,3,5-trimethylcyclohexen-1-yl]ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol;[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate;(3S,5S)-1-ethynyl-2,3,5-trimethylcyclohexene;methane (CID 161414178) is (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(3S,5S)-2,3,5-trimethylcyclohexen-1-yl]ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol;[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate;(3S,5S)-1-ethynyl-2,3,5-trimethylcyclohexene;methane.
What is the SMILES notation for (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(3S,5S)-2,3,5-trimethylcyclohexen-1-yl]ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol;[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate;(3S,5S)-1-ethynyl-2,3,5-trimethylcyclohexene;methane?
The canonical SMILES for (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(3S,5S)-2,3,5-trimethylcyclohexen-1-yl]ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol;[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate;(3S,5S)-1-ethynyl-2,3,5-trimethylcyclohexene;methane is C.C#CC1=C(C)[C@@H](C)C[C@H](C)C1.CC1=C(C#CC2=CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](C)C[C@@H]1C.C[C@H](CCCC(C)(C)O)[C@H]1CCC2C(OS(=O)(=O)C(F)(F)F)=CCC[C@@]21C.
What is the InChIKey of (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(3S,5S)-2,3,5-trimethylcyclohexen-1-yl]ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol;[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate;(3S,5S)-1-ethynyl-2,3,5-trimethylcyclohexene;methane?
The InChIKey is VVVYSSZKUUGDLZ-AFRCTXIZSA-N. The full InChI is InChI=1S/C29H46O.C19H31F3O4S.C11H16.CH4/c1-20-18-22(3)23(4)25(19-20)13-12-24-11-9-17-29(7)26(14-15-27(24)29)21(2)10-8-16-28(5,6)30;1-13(7-5-11-17(2,3)23)14-9-10-15-16(8-6-12-18(14,15)4)26-27(24,25)19(20,21)22;1-5-11-7-8(2)6-9(3)10(11)4;/h11,20-22,26-27,30H,8-10,14-19H2,1-7H3;8,13-15,23H,5-7,9-12H2,1-4H3;1,8-9H,6-7H2,2-4H3;1H4/t20-,21+,22-,26+,27?,29+;13-,14-,15?,18-;8-,9-;/m010./s1.
What are the key properties of (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(3S,5S)-2,3,5-trimethylcyclohexen-1-yl]ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol;[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate;(3S,5S)-1-ethynyl-2,3,5-trimethylcyclohexene;methane?
(6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(3S,5S)-2,3,5-trimethylcyclohexen-1-yl]ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol;[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate;(3S,5S)-1-ethynyl-2,3,5-trimethylcyclohexene;methane has a molecular weight of 987.49 g/mol, XLogP of 16.48, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1R,7aR)-7a-methyl-4-[2-[(3S,5S)-2,3,5-trimethylcyclohexen-1-yl]ethynyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-methylheptan-2-ol;[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate;(3S,5S)-1-ethynyl-2,3,5-trimethylcyclohexene;methane is sourced from PubChem (CID 161414178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).