(Z)-7-[(1R,2S,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-3-[tert-butyl(diphenyl)silyl]oxy-5-methylidenecyclopentyl]hept-5-enoic acid

C56H65FO4SSi2 — CID 87538814

IUPAC(Z)-7-[(1R,2S,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-3-[tert-butyl(diphenyl)silyl]oxy-5-methylidenecyclopentyl]hept-5-enoic acid
SMILESC=C1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CC(F)C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc3ccccc3s2)[C@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C56H65FO4SSi2/c1-41-38-50(60-63(55(2,3)4,43-27-14-10-15-28-43)44-29-16-11-17-30-44)48(47(41)35-22-8-9-23-37-53(58)59)40-49(57)54(52-39-42-26-24-25-36-51(42)62-52)61-64(56(5,6)7,45-31-18-12-19-32-45)46-33-20-13-21-34-46/h8,10-22,24-34,36,39,47-50,54H,1,9,23,35,37-38,40H2,2-7H3,(H,58,59)/b22-8-/t47-,48-,49?,50+,54?/m0/s1
InChIKeyDWYCFSZMSKMARW-ZAOMTOAMSA-N
MW909.37 g/mol
LogP12.59
Rot. Bonds18

About (Z)-7-[(1R,2S,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-3-[tert-butyl(diphenyl)silyl]oxy-5-methylidenecyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2S,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-3-[tert-butyl(diphenyl)silyl]oxy-5-methylidenecyclopentyl]hept-5-enoic acid (PubChem CID 87538814) has the molecular formula C56H65FO4SSi2 and a molecular weight of 909.37 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-3-[tert-butyl(diphenyl)silyl]oxy-5-methylidenecyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-3-[tert-butyl(diphenyl)silyl]oxy-5-methylidenecyclopentyl]hept-5-enoic acid
PubChem CID87538814
Molecular FormulaC56H65FO4SSi2
Molecular Weight909.37 g/mol
Exact Mass908.41
IUPAC Name(Z)-7-[(1R,2S,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-3-[tert-butyl(diphenyl)silyl]oxy-5-methylidenecyclopentyl]hept-5-enoic acid
SMILESC=C1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CC(F)C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc3ccccc3s2)[C@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C56H65FO4SSi2/c1-41-38-50(60-63(55(2,3)4,43-27-14-10-15-28-43)44-29-16-11-17-30-44)48(47(41)35-22-8-9-23-37-53(58)59)40-49(57)54(52-39-42-26-24-25-36-51(42)62-52)61-64(56(5,6)7,45-31-18-12-19-32-45)46-33-20-13-21-34-46/h8,10-22,24-34,36,39,47-50,54H,1,9,23,35,37-38,40H2,2-7H3,(H,58,59)/b22-8-/t47-,48-,49?,50+,54?/m0/s1
InChIKeyDWYCFSZMSKMARW-ZAOMTOAMSA-N
XLogP12.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.37
LogP ≤ 512.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-methylidenecyclopentyl]hept-5-enoic acid
CID 66999876
7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 67000642
(E)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 67000399
7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 66999862
methyl 7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 67000745
(Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 70670698
7-[2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 77165204
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 70670675
7-[(1R,2R,3R)-2-[3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 66999971
7-[(1R,2R,3R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 67000481
7-[(1R,2R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-methylidene-5-oxocyclopentyl]hept-5-enoic acid
CID 67000311
7-[(1R,2R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-methylidene-3-oxocyclopentyl]hept-5-enoic acid
CID 67000860

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-3-[tert-butyl(diphenyl)silyl]oxy-5-methylidenecyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-3-[tert-butyl(diphenyl)silyl]oxy-5-methylidenecyclopentyl]hept-5-enoic acid (CID 87538814) is (Z)-7-[(1R,2S,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-3-[tert-butyl(diphenyl)silyl]oxy-5-methylidenecyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-3-[tert-butyl(diphenyl)silyl]oxy-5-methylidenecyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-3-[tert-butyl(diphenyl)silyl]oxy-5-methylidenecyclopentyl]hept-5-enoic acid is C=C1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CC(F)C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc3ccccc3s2)[C@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R,2S,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-3-[tert-butyl(diphenyl)silyl]oxy-5-methylidenecyclopentyl]hept-5-enoic acid?
The InChIKey is DWYCFSZMSKMARW-ZAOMTOAMSA-N. The full InChI is InChI=1S/C56H65FO4SSi2/c1-41-38-50(60-63(55(2,3)4,43-27-14-10-15-28-43)44-29-16-11-17-30-44)48(47(41)35-22-8-9-23-37-53(58)59)40-49(57)54(52-39-42-26-24-25-36-51(42)62-52)61-64(56(5,6)7,45-31-18-12-19-32-45)46-33-20-13-21-34-46/h8,10-22,24-34,36,39,47-50,54H,1,9,23,35,37-38,40H2,2-7H3,(H,58,59)/b22-8-/t47-,48-,49?,50+,54?/m0/s1.
What are the key properties of (Z)-7-[(1R,2S,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-3-[tert-butyl(diphenyl)silyl]oxy-5-methylidenecyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2S,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-3-[tert-butyl(diphenyl)silyl]oxy-5-methylidenecyclopentyl]hept-5-enoic acid has a molecular weight of 909.37 g/mol, XLogP of 12.59, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-3-[tert-butyl(diphenyl)silyl]oxy-5-methylidenecyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 87538814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).