ethyl 5-[4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate

C39H72O4Si2 — CID 170999929

IUPACethyl 5-[4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
SMILESC=C1C(=CCC2CCCC3(C)C(C(C)CCCC(=O)OCC)CCC23)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H72O4Si2/c1-15-41-36(40)20-16-18-28(2)33-23-24-34-30(19-17-25-39(33,34)10)21-22-31-26-32(42-44(11,12)37(4,5)6)27-35(29(31)3)43-45(13,14)38(7,8)9/h22,28,30,32-35H,3,15-21,23-27H2,1-2,4-14H3
InChIKeyNUBKILNTQUZPAJ-UHFFFAOYSA-N
MW661.17 g/mol
LogP11.64
Rot. Bonds12

About ethyl 5-[4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate

ethyl 5-[4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate (PubChem CID 170999929) has the molecular formula C39H72O4Si2 and a molecular weight of 661.17 g/mol. Its IUPAC name is ethyl 5-[4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate.

Molecular Properties

Compound Nameethyl 5-[4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
PubChem CID170999929
Molecular FormulaC39H72O4Si2
Molecular Weight661.17 g/mol
Exact Mass660.50
IUPAC Nameethyl 5-[4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
SMILESC=C1C(=CCC2CCCC3(C)C(C(C)CCCC(=O)OCC)CCC23)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H72O4Si2/c1-15-41-36(40)20-16-18-28(2)33-23-24-34-30(19-17-25-39(33,34)10)21-22-31-26-32(42-44(11,12)37(4,5)6)27-35(29(31)3)43-45(13,14)38(7,8)9/h22,28,30,32-35H,3,15-21,23-27H2,1-2,4-14H3
InChIKeyNUBKILNTQUZPAJ-UHFFFAOYSA-N
XLogP11.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.17
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-[4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate with MolForge

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Related Compounds

ethyl (5R)-5-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 171618428
methyl 5-[(4E)-4-[(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate
CID 167996191
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,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]heptan-2-one
CID 10794054
(6R)-6-[(1R,3aS,4Z,7aR)-4-[(2Z)-2-[(3S,5R)-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-ol
CID 172897919
(6R)-6-[(1R,4E,7aR)-4-[(2E)-2-[(3S,5R)-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-ol
CID 45073694
[(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
[(4S)-4-[(1R,7aR)-4-[2-[(3S,5R)-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-methylpentyl] 3-methylbutanoate
CID 57179661
(4R)-4-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanal
CID 59051094
[(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
[(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
[(1R,3Z,5S)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexyl] 2-bromoacetate
CID 89114990
ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-4-hydroxy-2-methylideneheptanoate
CID 91156998

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate?
The IUPAC name of ethyl 5-[4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate (CID 170999929) is ethyl 5-[4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate.
What is the SMILES notation for ethyl 5-[4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate?
The canonical SMILES for ethyl 5-[4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate is C=C1C(=CCC2CCCC3(C)C(C(C)CCCC(=O)OCC)CCC23)CC(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 5-[4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate?
The InChIKey is NUBKILNTQUZPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72O4Si2/c1-15-41-36(40)20-16-18-28(2)33-23-24-34-30(19-17-25-39(33,34)10)21-22-31-26-32(42-44(11,12)37(4,5)6)27-35(29(31)3)43-45(13,14)38(7,8)9/h22,28,30,32-35H,3,15-21,23-27H2,1-2,4-14H3.
What are the key properties of ethyl 5-[4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate?
ethyl 5-[4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate has a molecular weight of 661.17 g/mol, XLogP of 11.64, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate is sourced from PubChem (CID 170999929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).