(5E)-5-[2-[(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]propylidene]-2-fluoro-2-methylcyclopentan-1-one

C40H67FO3Si2 — CID 59051147

IUPAC(5E)-5-[2-[(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]propylidene]-2-fluoro-2-methylcyclopentan-1-one
SMILESC=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3C(C)/C=C2\CCC(C)(F)C2=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H67FO3Si2/c1-27(24-31-21-23-40(10,41)36(31)42)33-19-20-34-29(16-15-22-39(33,34)9)17-18-30-25-32(43-45(11,12)37(3,4)5)26-35(28(30)2)44-46(13,14)38(6,7)8/h17-18,24,27,32-35H,2,15-16,19-23,25-26H2,1,3-14H3/b29-17+,30-18-,31-24+/t27?,32-,33-,34?,35+,39-,40?/m1/s1
InChIKeyYRUSTCQLRBWLQX-BIOTXFMSSA-N
MW671.14 g/mol
LogP11.84
Rot. Bonds7

About (5E)-5-[2-[(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]propylidene]-2-fluoro-2-methylcyclopentan-1-one

(5E)-5-[2-[(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]propylidene]-2-fluoro-2-methylcyclopentan-1-one (PubChem CID 59051147) has the molecular formula C40H67FO3Si2 and a molecular weight of 671.14 g/mol. Its IUPAC name is (5E)-5-[2-[(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]propylidene]-2-fluoro-2-methylcyclopentan-1-one.

Molecular Properties

Compound Name(5E)-5-[2-[(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]propylidene]-2-fluoro-2-methylcyclopentan-1-one
PubChem CID59051147
Molecular FormulaC40H67FO3Si2
Molecular Weight671.14 g/mol
Exact Mass670.46
IUPAC Name(5E)-5-[2-[(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]propylidene]-2-fluoro-2-methylcyclopentan-1-one
SMILESC=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3C(C)/C=C2\CCC(C)(F)C2=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H67FO3Si2/c1-27(24-31-21-23-40(10,41)36(31)42)33-19-20-34-29(16-15-22-39(33,34)9)17-18-30-25-32(43-45(11,12)37(3,4)5)26-35(28(30)2)44-46(13,14)38(6,7)8/h17-18,24,27,32-35H,2,15-16,19-23,25-26H2,1,3-14H3/b29-17+,30-18-,31-24+/t27?,32-,33-,34?,35+,39-,40?/m1/s1
InChIKeyYRUSTCQLRBWLQX-BIOTXFMSSA-N
XLogP11.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.14
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[2-[(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]propylidene]-2-fluoro-2-methylcyclopentan-1-one?
The IUPAC name of (5E)-5-[2-[(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]propylidene]-2-fluoro-2-methylcyclopentan-1-one (CID 59051147) is (5E)-5-[2-[(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]propylidene]-2-fluoro-2-methylcyclopentan-1-one.
What is the SMILES notation for (5E)-5-[2-[(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]propylidene]-2-fluoro-2-methylcyclopentan-1-one?
The canonical SMILES for (5E)-5-[2-[(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]propylidene]-2-fluoro-2-methylcyclopentan-1-one is C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3C(C)/C=C2\CCC(C)(F)C2=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5E)-5-[2-[(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]propylidene]-2-fluoro-2-methylcyclopentan-1-one?
The InChIKey is YRUSTCQLRBWLQX-BIOTXFMSSA-N. The full InChI is InChI=1S/C40H67FO3Si2/c1-27(24-31-21-23-40(10,41)36(31)42)33-19-20-34-29(16-15-22-39(33,34)9)17-18-30-25-32(43-45(11,12)37(3,4)5)26-35(28(30)2)44-46(13,14)38(6,7)8/h17-18,24,27,32-35H,2,15-16,19-23,25-26H2,1,3-14H3/b29-17+,30-18-,31-24+/t27?,32-,33-,34?,35+,39-,40?/m1/s1.
What are the key properties of (5E)-5-[2-[(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]propylidene]-2-fluoro-2-methylcyclopentan-1-one?
(5E)-5-[2-[(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]propylidene]-2-fluoro-2-methylcyclopentan-1-one has a molecular weight of 671.14 g/mol, XLogP of 11.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[2-[(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]propylidene]-2-fluoro-2-methylcyclopentan-1-one is sourced from PubChem (CID 59051147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).