7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid

C28H46O5Si — CID 18636967

IUPAC7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CCC1=CC[C@H](O)[C@@H]1CCCCCCC(=O)O)COc1ccccc1
InChIInChI=1S/C28H46O5Si/c1-28(2,3)34(4,5)33-24(21-32-23-13-9-8-10-14-23)19-17-22-18-20-26(29)25(22)15-11-6-7-12-16-27(30)31/h8-10,13-14,18,24-26,29H,6-7,11-12,15-17,19-21H2,1-5H3,(H,30,31)/t24-,25+,26-/m0/s1
InChIKeySVTQRGASQKOOED-NXCFDTQHSA-N
MW490.76 g/mol
LogP6.97
Rot. Bonds15

About 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid

7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid (PubChem CID 18636967) has the molecular formula C28H46O5Si and a molecular weight of 490.76 g/mol. Its IUPAC name is 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid
PubChem CID18636967
Molecular FormulaC28H46O5Si
Molecular Weight490.76 g/mol
Exact Mass490.31
IUPAC Name7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CCC1=CC[C@H](O)[C@@H]1CCCCCCC(=O)O)COc1ccccc1
InChIInChI=1S/C28H46O5Si/c1-28(2,3)34(4,5)33-24(21-32-23-13-9-8-10-14-23)19-17-22-18-20-26(29)25(22)15-11-6-7-12-16-27(30)31/h8-10,13-14,18,24-26,29H,6-7,11-12,15-17,19-21H2,1-5H3,(H,30,31)/t24-,25+,26-/m0/s1
InChIKeySVTQRGASQKOOED-NXCFDTQHSA-N
XLogP6.97
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.76
LogP ≤ 56.97
H-Bond Donors ≤ 52
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

(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 70390089
2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 19836141
7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 18636765
(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid
CID 70390007
7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18636971
4-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]cyclopentyl]butan-1-ol
CID 102019432
2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-methylnonyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid
CID 57265153
2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-2-(4-phenoxypentyl)-5-(4-phenylbenzoyl)oxycyclopent-2-en-1-yl]heptanoic acid
CID 57092523
2-[5-hydroxy-2-(3-hydroxy-3-methyl-4-phenoxybutyl)cyclopent-2-en-1-yl]acetic acid
CID 19836106
7-[(3R,4S)-4-(2-phenoxyethyl)oxolan-3-yl]heptanoic acid
CID 70399750
7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18637010
7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 68953229

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid?
The IUPAC name of 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid (CID 18636967) is 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid is CC(C)(C)[Si](C)(C)O[C@@H](CCC1=CC[C@H](O)[C@@H]1CCCCCCC(=O)O)COc1ccccc1.
What is the InChIKey of 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid?
The InChIKey is SVTQRGASQKOOED-NXCFDTQHSA-N. The full InChI is InChI=1S/C28H46O5Si/c1-28(2,3)34(4,5)33-24(21-32-23-13-9-8-10-14-23)19-17-22-18-20-26(29)25(22)15-11-6-7-12-16-27(30)31/h8-10,13-14,18,24-26,29H,6-7,11-12,15-17,19-21H2,1-5H3,(H,30,31)/t24-,25+,26-/m0/s1.
What are the key properties of 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid?
7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid has a molecular weight of 490.76 g/mol, XLogP of 6.97, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 18636967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).