(4S,5R)-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]-4-ethylhexanal

C39H70O3Si2 — CID 46901118

IUPAC(4S,5R)-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]-4-ethylhexanal
SMILESC=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](CC)CCC=O)CC[C@@H]23)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H70O3Si2/c1-15-31(19-17-25-40)28(2)33-22-23-34-32(18-16-24-39(33,34)10)21-20-30-26-35(41-43(11,12)37(4,5)6)29(3)36(27-30)42-44(13,14)38(7,8)9/h20-21,25,28,31,33-36H,3,15-19,22-24,26-27H2,1-2,4-14H3/b32-21+/t28-,31+,33-,34+,35-,36-,39-/m1/s1
InChIKeyYEZSFVADDRGBBI-FERZZKPESA-N
MW643.16 g/mol
LogP11.83
Rot. Bonds11

About (4S,5R)-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]-4-ethylhexanal

(4S,5R)-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]-4-ethylhexanal (PubChem CID 46901118) has the molecular formula C39H70O3Si2 and a molecular weight of 643.16 g/mol. Its IUPAC name is (4S,5R)-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]-4-ethylhexanal.

Molecular Properties

Compound Name(4S,5R)-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]-4-ethylhexanal
PubChem CID46901118
Molecular FormulaC39H70O3Si2
Molecular Weight643.16 g/mol
Exact Mass642.49
IUPAC Name(4S,5R)-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]-4-ethylhexanal
SMILESC=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](CC)CCC=O)CC[C@@H]23)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H70O3Si2/c1-15-31(19-17-25-40)28(2)33-22-23-34-32(18-16-24-39(33,34)10)21-20-30-26-35(41-43(11,12)37(4,5)6)29(3)36(27-30)42-44(13,14)38(7,8)9/h20-21,25,28,31,33-36H,3,15-19,22-24,26-27H2,1-2,4-14H3/b32-21+/t28-,31+,33-,34+,35-,36-,39-/m1/s1
InChIKeyYEZSFVADDRGBBI-FERZZKPESA-N
XLogP11.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.16
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-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]-4-ethylhexanal?
The IUPAC name of (4S,5R)-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]-4-ethylhexanal (CID 46901118) is (4S,5R)-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]-4-ethylhexanal.
What is the SMILES notation for (4S,5R)-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]-4-ethylhexanal?
The canonical SMILES for (4S,5R)-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]-4-ethylhexanal is C=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](CC)CCC=O)CC[C@@H]23)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5R)-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]-4-ethylhexanal?
The InChIKey is YEZSFVADDRGBBI-FERZZKPESA-N. The full InChI is InChI=1S/C39H70O3Si2/c1-15-31(19-17-25-40)28(2)33-22-23-34-32(18-16-24-39(33,34)10)21-20-30-26-35(41-43(11,12)37(4,5)6)29(3)36(27-30)42-44(13,14)38(7,8)9/h20-21,25,28,31,33-36H,3,15-19,22-24,26-27H2,1-2,4-14H3/b32-21+/t28-,31+,33-,34+,35-,36-,39-/m1/s1.
What are the key properties of (4S,5R)-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]-4-ethylhexanal?
(4S,5R)-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]-4-ethylhexanal has a molecular weight of 643.16 g/mol, XLogP of 11.83, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-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]-4-ethylhexanal is sourced from PubChem (CID 46901118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).