7-[(1S,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]cyclopentyl]heptanoic acid

C46H84O8SSi3 — CID 68502278

IUPAC7-[(1S,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]cyclopentyl]heptanoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](O[Si](C)(C)C(C)(C)C)c2cc3ccccc3s2)[C@]1(CCCCCCC(=O)O)CC(CO)(CO)CO
InChIInChI=1S/C46H84O8SSi3/c1-42(2,3)56(10,11)52-36(39-28-34-22-19-20-23-38(34)55-39)26-25-35-37(53-57(12,13)43(4,5)6)29-40(54-58(14,15)44(7,8)9)46(35,30-45(31-47,32-48)33-49)27-21-17-16-18-24-41(50)51/h19-20,22-23,28,35-37,40,47-49H,16-18,21,24-27,29-33H2,1-15H3,(H,50,51)/t35-,36+,37+,40-,46-/m0/s1
InChIKeyKAMUEPCNZYZQJM-JPLUIIQYSA-N
MW881.49 g/mol
LogP12.31
Rot. Bonds22

About 7-[(1S,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]cyclopentyl]heptanoic acid

7-[(1S,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]cyclopentyl]heptanoic acid (PubChem CID 68502278) has the molecular formula C46H84O8SSi3 and a molecular weight of 881.49 g/mol. Its IUPAC name is 7-[(1S,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]cyclopentyl]heptanoic acid
PubChem CID68502278
Molecular FormulaC46H84O8SSi3
Molecular Weight881.49 g/mol
Exact Mass880.52
IUPAC Name7-[(1S,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]cyclopentyl]heptanoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](O[Si](C)(C)C(C)(C)C)c2cc3ccccc3s2)[C@]1(CCCCCCC(=O)O)CC(CO)(CO)CO
InChIInChI=1S/C46H84O8SSi3/c1-42(2,3)56(10,11)52-36(39-28-34-22-19-20-23-38(34)55-39)26-25-35-37(53-57(12,13)43(4,5)6)29-40(54-58(14,15)44(7,8)9)46(35,30-45(31-47,32-48)33-49)27-21-17-16-18-24-41(50)51/h19-20,22-23,28,35-37,40,47-49H,16-18,21,24-27,29-33H2,1-15H3,(H,50,51)/t35-,36+,37+,40-,46-/m0/s1
InChIKeyKAMUEPCNZYZQJM-JPLUIIQYSA-N
XLogP12.31
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.49
LogP ≤ 512.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]cyclopentyl]heptanoic acid (CID 68502278) is 7-[(1S,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]cyclopentyl]heptanoic acid is CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](O[Si](C)(C)C(C)(C)C)c2cc3ccccc3s2)[C@]1(CCCCCCC(=O)O)CC(CO)(CO)CO.
What is the InChIKey of 7-[(1S,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]cyclopentyl]heptanoic acid?
The InChIKey is KAMUEPCNZYZQJM-JPLUIIQYSA-N. The full InChI is InChI=1S/C46H84O8SSi3/c1-42(2,3)56(10,11)52-36(39-28-34-22-19-20-23-38(34)55-39)26-25-35-37(53-57(12,13)43(4,5)6)29-40(54-58(14,15)44(7,8)9)46(35,30-45(31-47,32-48)33-49)27-21-17-16-18-24-41(50)51/h19-20,22-23,28,35-37,40,47-49H,16-18,21,24-27,29-33H2,1-15H3,(H,50,51)/t35-,36+,37+,40-,46-/m0/s1.
What are the key properties of 7-[(1S,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]cyclopentyl]heptanoic acid?
7-[(1S,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]cyclopentyl]heptanoic acid has a molecular weight of 881.49 g/mol, XLogP of 12.31, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 68502278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).