[8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-yl] benzoate

C42H68O9Si — CID 154128788

IUPAC[8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-yl] benzoate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H](CC=CCCCC(COC2CCCCO2)OC(=O)c2ccccc2)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1
InChIInChI=1S/C42H68O9Si/c1-42(2,3)52(4,5)48-31-35-34(36(50-39-24-14-17-27-45-39)29-37(35)51-40-25-15-18-28-46-40)22-12-7-6-11-21-33(30-47-38-23-13-16-26-44-38)49-41(43)32-19-9-8-10-20-32/h7-10,12,19-20,33-40H,6,11,13-18,21-31H2,1-5H3/t33?,34-,35-,36+,37-,38?,39?,40?/m1/s1
InChIKeyJWXYAJDZORSMQZ-WGCWZBOVSA-N
MW745.08 g/mol
LogP9.35
Rot. Bonds18

About [8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-yl] benzoate

[8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-yl] benzoate (PubChem CID 154128788) has the molecular formula C42H68O9Si and a molecular weight of 745.08 g/mol. Its IUPAC name is [8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-yl] benzoate.

Molecular Properties

Compound Name[8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-yl] benzoate
PubChem CID154128788
Molecular FormulaC42H68O9Si
Molecular Weight745.08 g/mol
Exact Mass744.46
IUPAC Name[8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-yl] benzoate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H](CC=CCCCC(COC2CCCCO2)OC(=O)c2ccccc2)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1
InChIInChI=1S/C42H68O9Si/c1-42(2,3)52(4,5)48-31-35-34(36(50-39-24-14-17-27-45-39)29-37(35)51-40-25-15-18-28-46-40)22-12-7-6-11-21-33(30-47-38-23-13-16-26-44-38)49-41(43)32-19-9-8-10-20-32/h7-10,12,19-20,33-40H,6,11,13-18,21-31H2,1-5H3/t33?,34-,35-,36+,37-,38?,39?,40?/m1/s1
InChIKeyJWXYAJDZORSMQZ-WGCWZBOVSA-N
XLogP9.35
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.08
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-yl] benzoate?
The IUPAC name of [8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-yl] benzoate (CID 154128788) is [8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-yl] benzoate.
What is the SMILES notation for [8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-yl] benzoate?
The canonical SMILES for [8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-yl] benzoate is CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H](CC=CCCCC(COC2CCCCO2)OC(=O)c2ccccc2)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1.
What is the InChIKey of [8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-yl] benzoate?
The InChIKey is JWXYAJDZORSMQZ-WGCWZBOVSA-N. The full InChI is InChI=1S/C42H68O9Si/c1-42(2,3)52(4,5)48-31-35-34(36(50-39-24-14-17-27-45-39)29-37(35)51-40-25-15-18-28-46-40)22-12-7-6-11-21-33(30-47-38-23-13-16-26-44-38)49-41(43)32-19-9-8-10-20-32/h7-10,12,19-20,33-40H,6,11,13-18,21-31H2,1-5H3/t33?,34-,35-,36+,37-,38?,39?,40?/m1/s1.
What are the key properties of [8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-yl] benzoate?
[8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-yl] benzoate has a molecular weight of 745.08 g/mol, XLogP of 9.35, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-yl] benzoate is sourced from PubChem (CID 154128788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).