methyl (Z)-7-[(1R,2S,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate

C27H48O4Si — CID 10961605

IUPACmethyl (Z)-7-[(1R,2S,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCCCC(/C=C/[C@@H]1C=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O4Si/c1-8-9-12-15-23(31-32(6,7)27(2,3)4)20-18-22-19-21-25(28)24(22)16-13-10-11-14-17-26(29)30-5/h10,13,18-25,28H,8-9,11-12,14-17H2,1-7H3/b13-10-,20-18+/t22-,23?,24-,25+/m1/s1
InChIKeyQSLMPXBXDSOVOV-XZBFKMJCSA-N
MW464.76 g/mol
LogP6.97
Rot. Bonds14

About methyl (Z)-7-[(1R,2S,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate

methyl (Z)-7-[(1R,2S,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate (PubChem CID 10961605) has the molecular formula C27H48O4Si and a molecular weight of 464.76 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2S,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate
PubChem CID10961605
Molecular FormulaC27H48O4Si
Molecular Weight464.76 g/mol
Exact Mass464.33
IUPAC Namemethyl (Z)-7-[(1R,2S,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCCCC(/C=C/[C@@H]1C=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O4Si/c1-8-9-12-15-23(31-32(6,7)27(2,3)4)20-18-22-19-21-25(28)24(22)16-13-10-11-14-17-26(29)30-5/h10,13,18-25,28H,8-9,11-12,14-17H2,1-7H3/b13-10-,20-18+/t22-,23?,24-,25+/m1/s1
InChIKeyQSLMPXBXDSOVOV-XZBFKMJCSA-N
XLogP6.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.76
LogP ≤ 56.97
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'}

Analyze methyl (Z)-7-[(1R,2S,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

Prostaglandin A2 methyl ester
CID 13520453
methyl (Z)-7-[(1R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 44825952
Prostaglandin A2 isopropyl ester
CID 6437828
9-Enol-prostaglandin E2 methyl ester trimethylsilyl ether
CID 6439878
11-Deoxy-4,4-dimethyl-4-silaprostaglandin E1
CID 6443988
[(4E,7S,8R,9E)-6-hydroxy-7-methyl-8-propan-2-yl-11-trimethylsilylundeca-4,9-dienyl] 2,2-dimethylpropanoate
CID 16725115
Methyl 15-hydroxy-9-oxoprosta-5,10,13-trien-1-oate
CID 53393996
methyl (Z)-7-[(1S,4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]hept-5-enoate
CID 11762374
(E,3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10-methylundec-4-enoic acid
CID 46192662
(E,4R)-4-[(1R,2S)-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoic acid
CID 53362124
methyl (5Z,8R,9R,10E,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate
CID 134878905
ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetate
CID 134916264

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2S,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2S,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate (CID 10961605) is methyl (Z)-7-[(1R,2S,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2S,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2S,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate is CCCCCC(/C=C/[C@@H]1C=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (Z)-7-[(1R,2S,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate?
The InChIKey is QSLMPXBXDSOVOV-XZBFKMJCSA-N. The full InChI is InChI=1S/C27H48O4Si/c1-8-9-12-15-23(31-32(6,7)27(2,3)4)20-18-22-19-21-25(28)24(22)16-13-10-11-14-17-26(29)30-5/h10,13,18-25,28H,8-9,11-12,14-17H2,1-7H3/b13-10-,20-18+/t22-,23?,24-,25+/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2S,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate?
methyl (Z)-7-[(1R,2S,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate has a molecular weight of 464.76 g/mol, XLogP of 6.97, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2S,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate is sourced from PubChem (CID 10961605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).