(Z)-7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid

C27H50O4Si — CID 70389424

IUPAC(Z)-7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCCCCC(C)[C@@H](CCC1=CC[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O4Si/c1-8-9-14-21(2)25(31-32(6,7)27(3,4)5)20-18-22-17-19-24(28)23(22)15-12-10-11-13-16-26(29)30/h10,12,17,21,23-25,28H,8-9,11,13-16,18-20H2,1-7H3,(H,29,30)/b12-10-/t21?,23-,24+,25-/m1/s1
InChIKeyGLWCYMNMIUNTJX-LHJOTYTBSA-N
MW466.78 g/mol
LogP7.49
Rot. Bonds15

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

(Z)-7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid (PubChem CID 70389424) has the molecular formula C27H50O4Si and a molecular weight of 466.78 g/mol. Its IUPAC name is (Z)-7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid
PubChem CID70389424
Molecular FormulaC27H50O4Si
Molecular Weight466.78 g/mol
Exact Mass466.35
IUPAC Name(Z)-7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCCCCC(C)[C@@H](CCC1=CC[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O4Si/c1-8-9-14-21(2)25(31-32(6,7)27(3,4)5)20-18-22-17-19-24(28)23(22)15-12-10-11-13-16-26(29)30/h10,12,17,21,23-25,28H,8-9,11,13-16,18-20H2,1-7H3,(H,29,30)/b12-10-/t21?,23-,24+,25-/m1/s1
InChIKeyGLWCYMNMIUNTJX-LHJOTYTBSA-N
XLogP7.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.78
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid (CID 70389424) is (Z)-7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid is CCCCC(C)[C@@H](CCC1=CC[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (Z)-7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid?
The InChIKey is GLWCYMNMIUNTJX-LHJOTYTBSA-N. The full InChI is InChI=1S/C27H50O4Si/c1-8-9-14-21(2)25(31-32(6,7)27(3,4)5)20-18-22-17-19-24(28)23(22)15-12-10-11-13-16-26(29)30/h10,12,17,21,23-25,28H,8-9,11,13-16,18-20H2,1-7H3,(H,29,30)/b12-10-/t21?,23-,24+,25-/m1/s1.
What are the key properties of (Z)-7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid?
(Z)-7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid has a molecular weight of 466.78 g/mol, XLogP of 7.49, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 70389424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).