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

C34H61NOSi — CID 158213062

IUPACtrans-(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
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O[Si](CC)(CC)CC)CC[C@@H]23)C[C@@H](C)C[C@@H]1N
InChIInChI=1S/C34H61NOSi/c1-10-37(11-2,12-3)36-33(7,8)21-13-15-26(5)30-19-20-31-28(16-14-22-34(30,31)9)17-18-29-23-25(4)24-32(35)27(29)6/h17-18,25-26,30-32H,6,10-16,19-24,35H2,1-5,7-9H3/b28-17+,29-18-/t25-,26-,30-,31+,32+,34-/m1/s1
InChIKeyGUCVFSFPTIZURO-CBCGORNLSA-N
MW527.95 g/mol
LogP9.98
Rot. Bonds11

About 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

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 (PubChem CID 158213062) has the molecular formula C34H61NOSi and a molecular weight of 527.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID158213062
Molecular FormulaC34H61NOSi
Molecular Weight527.95 g/mol
Exact Mass527.45
IUPAC Nametrans-(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
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O[Si](CC)(CC)CC)CC[C@@H]23)C[C@@H](C)C[C@@H]1N
InChIInChI=1S/C34H61NOSi/c1-10-37(11-2,12-3)36-33(7,8)21-13-15-26(5)30-19-20-31-28(16-14-22-34(30,31)9)17-18-29-23-25(4)24-32(35)27(29)6/h17-18,25-26,30-32H,6,10-16,19-24,35H2,1-5,7-9H3/b28-17+,29-18-/t25-,26-,30-,31+,32+,34-/m1/s1
InChIKeyGUCVFSFPTIZURO-CBCGORNLSA-N
XLogP9.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.95
LogP ≤ 59.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[(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
(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis(triethylsilyloxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 102170136
[(6S)-6-[(1S,3aR,4E,7aS)-4-[(2Z)-2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-tert-butyl-dimethylsilane
CID 101099410
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10365307
[(1S,5R)-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]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 91329862
[(1S,3Z,5R)-3-[(2E)-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]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 11388487
[(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
trans-(1S,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol
CID 58723205
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylidenecyclohexan-1-ol
CID 71525774
trans-(1R,3S)-5-[2-[(1R,3aR,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 57358782
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 162489847
(5Z)-5-[(2E)-2-[(1R,3aR,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 13019052

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O[Si](CC)(CC)CC)CC[C@@H]23)C[C@@H](C)C[C@@H]1N.
What is the InChIKey of 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?
The InChIKey is GUCVFSFPTIZURO-CBCGORNLSA-N. The full InChI is InChI=1S/C34H61NOSi/c1-10-37(11-2,12-3)36-33(7,8)21-13-15-26(5)30-19-20-31-28(16-14-22-34(30,31)9)17-18-29-23-25(4)24-32(35)27(29)6/h17-18,25-26,30-32H,6,10-16,19-24,35H2,1-5,7-9H3/b28-17+,29-18-/t25-,26-,30-,31+,32+,34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 527.95 g/mol, XLogP of 9.98, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158213062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).