[(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(5R)-6-methyl-5,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-trimethylsilane

C36H68O3Si3 — CID 91751724

IUPAC[(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(5R)-6-methyl-5,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-trimethylsilane
SMILESC=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)C1CC[C@@H]2C(C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C
InChIInChI=1S/C36H68O3Si3/c1-27-17-21-31(37-40(6,7)8)26-30(27)20-19-29-16-15-25-36(5)32(22-23-33(29)36)28(2)18-24-34(38-41(9,10)11)35(3,4)39-42(12,13)14/h19-20,28,31-34H,1,15-18,21-26H2,2-14H3/b29-19+,30-20-/t28?,31-,32+,33?,34+,36+/m0/s1
InChIKeyQYCXEPMWUJWGBH-RMRVGHBRSA-N
MW633.20 g/mol
LogP11.28
Rot. Bonds12

About [(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(5R)-6-methyl-5,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-trimethylsilane

[(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(5R)-6-methyl-5,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-trimethylsilane (PubChem CID 91751724) has the molecular formula C36H68O3Si3 and a molecular weight of 633.20 g/mol. Its IUPAC name is [(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(5R)-6-methyl-5,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(5R)-6-methyl-5,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-trimethylsilane
PubChem CID91751724
Molecular FormulaC36H68O3Si3
Molecular Weight633.20 g/mol
Exact Mass632.45
IUPAC Name[(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(5R)-6-methyl-5,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-trimethylsilane
SMILESC=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)C1CC[C@@H]2C(C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C
InChIInChI=1S/C36H68O3Si3/c1-27-17-21-31(37-40(6,7)8)26-30(27)20-19-29-16-15-25-36(5)32(22-23-33(29)36)28(2)18-24-34(38-41(9,10)11)35(3,4)39-42(12,13)14/h19-20,28,31-34H,1,15-18,21-26H2,2-14H3/b29-19+,30-20-/t28?,31-,32+,33?,34+,36+/m0/s1
InChIKeyQYCXEPMWUJWGBH-RMRVGHBRSA-N
XLogP11.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.20
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(5R)-6-methyl-5,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-trimethylsilane with MolForge

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Related Compounds

[[(1a,3b,5E,7E,22E)-9,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diyl]bis(oxy)]bis[(1,1-dimethylethyl)dimethylsilane]
CID 11125102
[(3R,8R,9R,10S,13R,14R,17R)-17-[(Z,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 163191315
Ergosterol TMS
CID 91750927
tert-butyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 11049381
[(3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 11103093
[(1S,3Z,5R)-3-[(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]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 58896109
[(1R,3Z,5S)-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-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 58896092
[(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 59761029
[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 59761084
[(1R,5S)-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-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 91197503
tert-butyl-[[(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 173561474
[(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-(5,5-difluoro-6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 173659519

Frequently Asked Questions

What is the IUPAC name of [(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(5R)-6-methyl-5,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-trimethylsilane?
The IUPAC name of [(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(5R)-6-methyl-5,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-trimethylsilane (CID 91751724) is [(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(5R)-6-methyl-5,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-trimethylsilane.
What is the SMILES notation for [(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(5R)-6-methyl-5,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-trimethylsilane?
The canonical SMILES for [(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(5R)-6-methyl-5,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-trimethylsilane is C=C1CC[C@H](O[Si](C)(C)C)C/C1=C/C=C1\CCC[C@@]2(C)C1CC[C@@H]2C(C)CC[C@@H](O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C.
What is the InChIKey of [(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(5R)-6-methyl-5,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-trimethylsilane?
The InChIKey is QYCXEPMWUJWGBH-RMRVGHBRSA-N. The full InChI is InChI=1S/C36H68O3Si3/c1-27-17-21-31(37-40(6,7)8)26-30(27)20-19-29-16-15-25-36(5)32(22-23-33(29)36)28(2)18-24-34(38-41(9,10)11)35(3,4)39-42(12,13)14/h19-20,28,31-34H,1,15-18,21-26H2,2-14H3/b29-19+,30-20-/t28?,31-,32+,33?,34+,36+/m0/s1.
What are the key properties of [(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(5R)-6-methyl-5,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-trimethylsilane?
[(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(5R)-6-methyl-5,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-trimethylsilane has a molecular weight of 633.20 g/mol, XLogP of 11.28, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(5R)-6-methyl-5,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-trimethylsilane is sourced from PubChem (CID 91751724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).