[5-[(3S,5R,9Z)-9-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]spiro[4.5]decan-3-yl]-2-methylpentan-2-yl]oxy-trimethylsilane

C39H76O3Si3 — CID 58687887

IUPAC[5-[(3S,5R,9Z)-9-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]spiro[4.5]decan-3-yl]-2-methylpentan-2-yl]oxy-trimethylsilane
SMILESCC(C)(CCC[C@H]1CC[C@]2(CCC/C(=C/C=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C3)C2)C1)O[Si](C)(C)C
InChIInChI=1S/C39H76O3Si3/c1-36(2,3)44(12,13)40-34-26-33(27-35(28-34)41-45(14,15)37(4,5)6)21-20-31-19-17-24-39(29-31)25-22-32(30-39)18-16-23-38(7,8)42-43(9,10)11/h20-21,32,34-35H,16-19,22-30H2,1-15H3/b31-20-/t32-,34+,35+,39-/m0/s1
InChIKeyPESXWSICUGXVSI-KABTXCFUSA-N
MW677.29 g/mol
LogP12.96
Rot. Bonds11

About [5-[(3S,5R,9Z)-9-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]spiro[4.5]decan-3-yl]-2-methylpentan-2-yl]oxy-trimethylsilane

[5-[(3S,5R,9Z)-9-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]spiro[4.5]decan-3-yl]-2-methylpentan-2-yl]oxy-trimethylsilane (PubChem CID 58687887) has the molecular formula C39H76O3Si3 and a molecular weight of 677.29 g/mol. Its IUPAC name is [5-[(3S,5R,9Z)-9-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]spiro[4.5]decan-3-yl]-2-methylpentan-2-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[5-[(3S,5R,9Z)-9-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]spiro[4.5]decan-3-yl]-2-methylpentan-2-yl]oxy-trimethylsilane
PubChem CID58687887
Molecular FormulaC39H76O3Si3
Molecular Weight677.29 g/mol
Exact Mass676.51
IUPAC Name[5-[(3S,5R,9Z)-9-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]spiro[4.5]decan-3-yl]-2-methylpentan-2-yl]oxy-trimethylsilane
SMILESCC(C)(CCC[C@H]1CC[C@]2(CCC/C(=C/C=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C3)C2)C1)O[Si](C)(C)C
InChIInChI=1S/C39H76O3Si3/c1-36(2,3)44(12,13)40-34-26-33(27-35(28-34)41-45(14,15)37(4,5)6)21-20-31-19-17-24-39(29-31)25-22-32(30-39)18-16-23-38(7,8)42-43(9,10)11/h20-21,32,34-35H,16-19,22-30H2,1-15H3/b31-20-/t32-,34+,35+,39-/m0/s1
InChIKeyPESXWSICUGXVSI-KABTXCFUSA-N
XLogP12.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.29
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
[(1S,3Z,5R)-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-methylidene-5-tri(propan-2-yl)silyloxycyclohexyl]oxy-tri(propan-2-yl)silane
CID 135008579
[(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
[(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
[(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-fluorocyclohexyl]oxy-tert-butyl-dimethylsilane
CID 174116946
(5Z,7E)-(1S,3R)-1,3-Bis[tert-butyl(dimethylsilyl)oxy]-22-hydroxy-23,24-dinor-9,10-secochola-5,7,10(19)-triene
CID 11512556
[(1R,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane
CID 58834177
[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 58906179
[(5S)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexoxy]-tert-butyl-dimethylsilane
CID 58969947
[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 59980225
(S)-2-((1R,3aS,7aR,E)-4-((E)-2-((3S,5R)-3,5-bis(tert-butyldimethylsilyloxy)-2-methylenecyclohexylidene)ethylidene)-7a-methyloctahydro-1H-inden-1-yl)propan-1-ol
CID 10840887

Frequently Asked Questions

What is the IUPAC name of [5-[(3S,5R,9Z)-9-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]spiro[4.5]decan-3-yl]-2-methylpentan-2-yl]oxy-trimethylsilane?
The IUPAC name of [5-[(3S,5R,9Z)-9-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]spiro[4.5]decan-3-yl]-2-methylpentan-2-yl]oxy-trimethylsilane (CID 58687887) is [5-[(3S,5R,9Z)-9-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]spiro[4.5]decan-3-yl]-2-methylpentan-2-yl]oxy-trimethylsilane.
What is the SMILES notation for [5-[(3S,5R,9Z)-9-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]spiro[4.5]decan-3-yl]-2-methylpentan-2-yl]oxy-trimethylsilane?
The canonical SMILES for [5-[(3S,5R,9Z)-9-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]spiro[4.5]decan-3-yl]-2-methylpentan-2-yl]oxy-trimethylsilane is CC(C)(CCC[C@H]1CC[C@]2(CCC/C(=C/C=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C3)C2)C1)O[Si](C)(C)C.
What is the InChIKey of [5-[(3S,5R,9Z)-9-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]spiro[4.5]decan-3-yl]-2-methylpentan-2-yl]oxy-trimethylsilane?
The InChIKey is PESXWSICUGXVSI-KABTXCFUSA-N. The full InChI is InChI=1S/C39H76O3Si3/c1-36(2,3)44(12,13)40-34-26-33(27-35(28-34)41-45(14,15)37(4,5)6)21-20-31-19-17-24-39(29-31)25-22-32(30-39)18-16-23-38(7,8)42-43(9,10)11/h20-21,32,34-35H,16-19,22-30H2,1-15H3/b31-20-/t32-,34+,35+,39-/m0/s1.
What are the key properties of [5-[(3S,5R,9Z)-9-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]spiro[4.5]decan-3-yl]-2-methylpentan-2-yl]oxy-trimethylsilane?
[5-[(3S,5R,9Z)-9-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]spiro[4.5]decan-3-yl]-2-methylpentan-2-yl]oxy-trimethylsilane has a molecular weight of 677.29 g/mol, XLogP of 12.96, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3S,5R,9Z)-9-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]spiro[4.5]decan-3-yl]-2-methylpentan-2-yl]oxy-trimethylsilane is sourced from PubChem (CID 58687887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).