(4S)-4-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-fluoropent-2-enal

C35H61FO3Si2 — CID 57132155

IUPAC(4S)-4-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-fluoropent-2-enal
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(=CC=C2CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@](C)(F)C=CC=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C35H61FO3Si2/c1-32(2,3)40(9,10)38-28-23-26(24-29(25-28)39-41(11,12)33(4,5)6)16-17-27-15-13-20-34(7)30(27)18-19-31(34)35(8,36)21-14-22-37/h14,16-17,21-22,28-31H,13,15,18-20,23-25H2,1-12H3/t28-,29-,30+,31+,34+,35+/m1/s1
InChIKeyADFVIXGSQVZTCV-GMQFNRNJSA-N
MW605.04 g/mol
LogP10.50
Rot. Bonds8

About (4S)-4-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-fluoropent-2-enal

(4S)-4-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-fluoropent-2-enal (PubChem CID 57132155) has the molecular formula C35H61FO3Si2 and a molecular weight of 605.04 g/mol. Its IUPAC name is (4S)-4-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-fluoropent-2-enal.

Molecular Properties

Compound Name(4S)-4-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-fluoropent-2-enal
PubChem CID57132155
Molecular FormulaC35H61FO3Si2
Molecular Weight605.04 g/mol
Exact Mass604.41
IUPAC Name(4S)-4-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-fluoropent-2-enal
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(=CC=C2CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@](C)(F)C=CC=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C35H61FO3Si2/c1-32(2,3)40(9,10)38-28-23-26(24-29(25-28)39-41(11,12)33(4,5)6)16-17-27-15-13-20-34(7)30(27)18-19-31(34)35(8,36)21-14-22-37/h14,16-17,21-22,28-31H,13,15,18-20,23-25H2,1-12H3/t28-,29-,30+,31+,34+,35+/m1/s1
InChIKeyADFVIXGSQVZTCV-GMQFNRNJSA-N
XLogP10.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.04
LogP ≤ 510.50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S)-4-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-fluoropent-2-enal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-fluoropent-2-enal?
The IUPAC name of (4S)-4-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-fluoropent-2-enal (CID 57132155) is (4S)-4-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-fluoropent-2-enal.
What is the SMILES notation for (4S)-4-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-fluoropent-2-enal?
The canonical SMILES for (4S)-4-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-fluoropent-2-enal is CC(C)(C)[Si](C)(C)O[C@@H]1CC(=CC=C2CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@](C)(F)C=CC=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (4S)-4-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-fluoropent-2-enal?
The InChIKey is ADFVIXGSQVZTCV-GMQFNRNJSA-N. The full InChI is InChI=1S/C35H61FO3Si2/c1-32(2,3)40(9,10)38-28-23-26(24-29(25-28)39-41(11,12)33(4,5)6)16-17-27-15-13-20-34(7)30(27)18-19-31(34)35(8,36)21-14-22-37/h14,16-17,21-22,28-31H,13,15,18-20,23-25H2,1-12H3/t28-,29-,30+,31+,34+,35+/m1/s1.
What are the key properties of (4S)-4-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-fluoropent-2-enal?
(4S)-4-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-fluoropent-2-enal has a molecular weight of 605.04 g/mol, XLogP of 10.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-fluoropent-2-enal is sourced from PubChem (CID 57132155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).