(4S)-4-[(1R)-1-[(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]ethyl]octanal

C41H74O3Si2 — CID 46900952

IUPAC(4S)-4-[(1R)-1-[(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]ethyl]octanal
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](CCC=O)CCCC)CC[C@@H]23)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H74O3Si2/c1-15-16-19-33(21-18-27-42)30(2)35-24-25-36-34(20-17-26-41(35,36)10)23-22-32-28-37(43-45(11,12)39(4,5)6)31(3)38(29-32)44-46(13,14)40(7,8)9/h22-23,27,30,33,35-38H,3,15-21,24-26,28-29H2,1-2,4-14H3/b34-23+/t30-,33+,35-,36+,37-,38-,41-/m1/s1
InChIKeyYAJSCUPTJJKTCB-VONAAOFTSA-N
MW671.21 g/mol
LogP12.61
Rot. Bonds13

About (4S)-4-[(1R)-1-[(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]ethyl]octanal

(4S)-4-[(1R)-1-[(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]ethyl]octanal (PubChem CID 46900952) has the molecular formula C41H74O3Si2 and a molecular weight of 671.21 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-[(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]ethyl]octanal.

Molecular Properties

Compound Name(4S)-4-[(1R)-1-[(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]ethyl]octanal
PubChem CID46900952
Molecular FormulaC41H74O3Si2
Molecular Weight671.21 g/mol
Exact Mass670.52
IUPAC Name(4S)-4-[(1R)-1-[(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]ethyl]octanal
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](CCC=O)CCCC)CC[C@@H]23)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H74O3Si2/c1-15-16-19-33(21-18-27-42)30(2)35-24-25-36-34(20-17-26-41(35,36)10)23-22-32-28-37(43-45(11,12)39(4,5)6)31(3)38(29-32)44-46(13,14)40(7,8)9/h22-23,27,30,33,35-38H,3,15-21,24-26,28-29H2,1-2,4-14H3/b34-23+/t30-,33+,35-,36+,37-,38-,41-/m1/s1
InChIKeyYAJSCUPTJJKTCB-VONAAOFTSA-N
XLogP12.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.21
LogP ≤ 512.61
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'}

Analyze (4S)-4-[(1R)-1-[(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]ethyl]octanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R)-1-[(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]ethyl]octanal?
The IUPAC name of (4S)-4-[(1R)-1-[(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]ethyl]octanal (CID 46900952) is (4S)-4-[(1R)-1-[(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]ethyl]octanal.
What is the SMILES notation for (4S)-4-[(1R)-1-[(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]ethyl]octanal?
The canonical SMILES for (4S)-4-[(1R)-1-[(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]ethyl]octanal 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](CCC=O)CCCC)CC[C@@H]23)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S)-4-[(1R)-1-[(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]ethyl]octanal?
The InChIKey is YAJSCUPTJJKTCB-VONAAOFTSA-N. The full InChI is InChI=1S/C41H74O3Si2/c1-15-16-19-33(21-18-27-42)30(2)35-24-25-36-34(20-17-26-41(35,36)10)23-22-32-28-37(43-45(11,12)39(4,5)6)31(3)38(29-32)44-46(13,14)40(7,8)9/h22-23,27,30,33,35-38H,3,15-21,24-26,28-29H2,1-2,4-14H3/b34-23+/t30-,33+,35-,36+,37-,38-,41-/m1/s1.
What are the key properties of (4S)-4-[(1R)-1-[(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]ethyl]octanal?
(4S)-4-[(1R)-1-[(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]ethyl]octanal has a molecular weight of 671.21 g/mol, XLogP of 12.61, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R)-1-[(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]ethyl]octanal is sourced from PubChem (CID 46900952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).