ethyl 7-[(3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate

C25H46O5Si — CID 70435737

IUPACethyl 7-[(3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCC1=C[C@H](OC2CCCCO2)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O5Si/c1-7-27-23(26)15-11-9-8-10-14-20-18-21(29-24-16-12-13-17-28-24)19-22(20)30-31(5,6)25(2,3)4/h18,21-22,24H,7-17,19H2,1-6H3/t21-,22?,24?/m0/s1
InChIKeyPTTYJHLWMQGXKS-YNEXMFEJSA-N
MW454.72 g/mol
LogP6.52
Rot. Bonds12

About ethyl 7-[(3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate

ethyl 7-[(3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate (PubChem CID 70435737) has the molecular formula C25H46O5Si and a molecular weight of 454.72 g/mol. Its IUPAC name is ethyl 7-[(3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate
PubChem CID70435737
Molecular FormulaC25H46O5Si
Molecular Weight454.72 g/mol
Exact Mass454.31
IUPAC Nameethyl 7-[(3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCC1=C[C@H](OC2CCCCO2)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O5Si/c1-7-27-23(26)15-11-9-8-10-14-20-18-21(29-24-16-12-13-17-28-24)19-22(20)30-31(5,6)25(2,3)4/h18,21-22,24H,7-17,19H2,1-6H3/t21-,22?,24?/m0/s1
InChIKeyPTTYJHLWMQGXKS-YNEXMFEJSA-N
XLogP6.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 7-[(3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate?
The IUPAC name of ethyl 7-[(3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate (CID 70435737) is ethyl 7-[(3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[(3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[(3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate is CCOC(=O)CCCCCCC1=C[C@H](OC2CCCCO2)CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 7-[(3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate?
The InChIKey is PTTYJHLWMQGXKS-YNEXMFEJSA-N. The full InChI is InChI=1S/C25H46O5Si/c1-7-27-23(26)15-11-9-8-10-14-20-18-21(29-24-16-12-13-17-28-24)19-22(20)30-31(5,6)25(2,3)4/h18,21-22,24H,7-17,19H2,1-6H3/t21-,22?,24?/m0/s1.
What are the key properties of ethyl 7-[(3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate?
ethyl 7-[(3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate has a molecular weight of 454.72 g/mol, XLogP of 6.52, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate is sourced from PubChem (CID 70435737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).