[(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethyl-1-methylsulfanylcyclohexyl]oxy-trimethylsilane;trans-(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylcyclohexan-1-one

C72H132O4SSi3 — CID 91121890

IUPAC[(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethyl-1-methylsulfanylcyclohexyl]oxy-trimethylsilane;trans-(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylcyclohexan-1-one
SMILESCC[Si](CC)(CC)OC(C)(C)CCC[C@H](C)C1CCC2/C(=C/C=C3C[C@@H](C)C(=O)[C@H](C)C3)CCC[C@@]21C.CC[Si](CC)(CC)OC(C)(C)CCC[C@H](C)C1CCC2/C(=C/C=C3C[C@@H](C)C(O[Si](C)(C)C)(SC)[C@H](C)C3)CCC[C@@]21C
InChIInChI=1S/C38H72O2SSi2.C34H60O2Si/c1-14-43(15-2,16-3)39-36(7,8)25-17-19-29(4)34-23-24-35-33(20-18-26-37(34,35)9)22-21-32-27-30(5)38(41-10,31(6)28-32)40-42(11,12)13;1-10-37(11-2,12-3)36-33(7,8)21-13-15-25(4)30-19-20-31-29(16-14-22-34(30,31)9)18-17-28-23-26(5)32(35)27(6)24-28/h21-22,29-31,34-35H,14-20,23-28H2,1-13H3;17-18,25-27,30-31H,10-16,19-24H2,1-9H3/b32-21-,33-22+;29-18+/t29-,30+,31+,34?,35?,37+,38?;25-,26+,27+,30?,31?,34+/m00/s1
InChIKeyMULKCWJYVOXMRS-JMOYUMPGSA-N
MW1178.17 g/mol
LogP22.94
Rot. Bonds25

About [(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethyl-1-methylsulfanylcyclohexyl]oxy-trimethylsilane;trans-(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylcyclohexan-1-one

[(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethyl-1-methylsulfanylcyclohexyl]oxy-trimethylsilane;trans-(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylcyclohexan-1-one (PubChem CID 91121890) has the molecular formula C72H132O4SSi3 and a molecular weight of 1178.17 g/mol. Its IUPAC name is [(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethyl-1-methylsulfanylcyclohexyl]oxy-trimethylsilane;trans-(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name[(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethyl-1-methylsulfanylcyclohexyl]oxy-trimethylsilane;trans-(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylcyclohexan-1-one
PubChem CID91121890
Molecular FormulaC72H132O4SSi3
Molecular Weight1178.17 g/mol
Exact Mass1176.92
IUPAC Name[(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethyl-1-methylsulfanylcyclohexyl]oxy-trimethylsilane;trans-(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylcyclohexan-1-one
SMILESCC[Si](CC)(CC)OC(C)(C)CCC[C@H](C)C1CCC2/C(=C/C=C3C[C@@H](C)C(=O)[C@H](C)C3)CCC[C@@]21C.CC[Si](CC)(CC)OC(C)(C)CCC[C@H](C)C1CCC2/C(=C/C=C3C[C@@H](C)C(O[Si](C)(C)C)(SC)[C@H](C)C3)CCC[C@@]21C
InChIInChI=1S/C38H72O2SSi2.C34H60O2Si/c1-14-43(15-2,16-3)39-36(7,8)25-17-19-29(4)34-23-24-35-33(20-18-26-37(34,35)9)22-21-32-27-30(5)38(41-10,31(6)28-32)40-42(11,12)13;1-10-37(11-2,12-3)36-33(7,8)21-13-15-25(4)30-19-20-31-29(16-14-22-34(30,31)9)18-17-28-23-26(5)32(35)27(6)24-28/h21-22,29-31,34-35H,14-20,23-28H2,1-13H3;17-18,25-27,30-31H,10-16,19-24H2,1-9H3/b32-21-,33-22+;29-18+/t29-,30+,31+,34?,35?,37+,38?;25-,26+,27+,30?,31?,34+/m00/s1
InChIKeyMULKCWJYVOXMRS-JMOYUMPGSA-N
XLogP22.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001178.17
LogP ≤ 522.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethyl-1-methylsulfanylcyclohexyl]oxy-trimethylsilane;trans-(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylcyclohexan-1-one with MolForge

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

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Related Compounds

[(6S)-6-[(4E,7aR)-4-[2-[(3S,5S)-3,5-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane;trans-(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylcyclohexan-1-one;bis(trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-ethylidenecyclohexane-1,3-diol)
CID 160841037
[(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane
CID 158213063
trans-(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-amine
CID 158213062
(4E)-1-(6,6-dimethylheptan-2-yl)-4-[2-(3,5-dimethyl-4-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 21337516
(4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 59099443
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 123575693
(4E)-4-[2-(3,5-dimethyl-4-methylidenecyclohexylidene)ethylidene]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 20751368
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 59035946
[(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-trimethylsilane
CID 11442946
[(1S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
CID 57276709
trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
CID 91606978
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 126549796

Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethyl-1-methylsulfanylcyclohexyl]oxy-trimethylsilane;trans-(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylcyclohexan-1-one?
The IUPAC name of [(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethyl-1-methylsulfanylcyclohexyl]oxy-trimethylsilane;trans-(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylcyclohexan-1-one (CID 91121890) is [(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethyl-1-methylsulfanylcyclohexyl]oxy-trimethylsilane;trans-(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylcyclohexan-1-one.
What is the SMILES notation for [(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethyl-1-methylsulfanylcyclohexyl]oxy-trimethylsilane;trans-(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylcyclohexan-1-one?
The canonical SMILES for [(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethyl-1-methylsulfanylcyclohexyl]oxy-trimethylsilane;trans-(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylcyclohexan-1-one is CC[Si](CC)(CC)OC(C)(C)CCC[C@H](C)C1CCC2/C(=C/C=C3C[C@@H](C)C(=O)[C@H](C)C3)CCC[C@@]21C.CC[Si](CC)(CC)OC(C)(C)CCC[C@H](C)C1CCC2/C(=C/C=C3C[C@@H](C)C(O[Si](C)(C)C)(SC)[C@H](C)C3)CCC[C@@]21C.
What is the InChIKey of [(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethyl-1-methylsulfanylcyclohexyl]oxy-trimethylsilane;trans-(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylcyclohexan-1-one?
The InChIKey is MULKCWJYVOXMRS-JMOYUMPGSA-N. The full InChI is InChI=1S/C38H72O2SSi2.C34H60O2Si/c1-14-43(15-2,16-3)39-36(7,8)25-17-19-29(4)34-23-24-35-33(20-18-26-37(34,35)9)22-21-32-27-30(5)38(41-10,31(6)28-32)40-42(11,12)13;1-10-37(11-2,12-3)36-33(7,8)21-13-15-25(4)30-19-20-31-29(16-14-22-34(30,31)9)18-17-28-23-26(5)32(35)27(6)24-28/h21-22,29-31,34-35H,14-20,23-28H2,1-13H3;17-18,25-27,30-31H,10-16,19-24H2,1-9H3/b32-21-,33-22+;29-18+/t29-,30+,31+,34?,35?,37+,38?;25-,26+,27+,30?,31?,34+/m00/s1.
What are the key properties of [(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethyl-1-methylsulfanylcyclohexyl]oxy-trimethylsilane;trans-(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylcyclohexan-1-one?
[(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethyl-1-methylsulfanylcyclohexyl]oxy-trimethylsilane;trans-(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylcyclohexan-1-one has a molecular weight of 1178.17 g/mol, XLogP of 22.94, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethyl-1-methylsulfanylcyclohexyl]oxy-trimethylsilane;trans-(2R,6R)-4-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylcyclohexan-1-one is sourced from PubChem (CID 91121890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).