methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate

C27H50O7Si — CID 24875831

IUPACmethyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O
InChIInChI=1S/C27H50O7Si/c1-20(28)33-23-18-24(34-26-16-12-13-17-31-26)22(19-32-35(6,7)27(2,3)4)21(23)14-10-8-9-11-15-25(29)30-5/h21-24,26H,8-19H2,1-7H3/t21-,22-,23+,24-,26?/m1/s1
InChIKeyICRWTSRMZBBGKR-HGXYQMEISA-N
MW514.78 g/mol
LogP6.00
Rot. Bonds13

About methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate

methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 24875831) has the molecular formula C27H50O7Si and a molecular weight of 514.78 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
PubChem CID24875831
Molecular FormulaC27H50O7Si
Molecular Weight514.78 g/mol
Exact Mass514.33
IUPAC Namemethyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O
InChIInChI=1S/C27H50O7Si/c1-20(28)33-23-18-24(34-26-16-12-13-17-31-26)22(19-32-35(6,7)27(2,3)4)21(23)14-10-8-9-11-15-25(29)30-5/h21-24,26H,8-19H2,1-7H3/t21-,22-,23+,24-,26?/m1/s1
InChIKeyICRWTSRMZBBGKR-HGXYQMEISA-N
XLogP6.00
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.78
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 22806362
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11729034
[(1R,2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate
CID 18642491
methyl 7-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 91340586
methyl 7-[(1R,2S,5S)-2-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]heptanoate
CID 58749584
methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate
CID 18632725
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11027623
methyl 7-[(2R)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59550261
(Z)-8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]oct-6-en-2-one
CID 70157877
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxo-4-phenylbut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59514701
4-[(1R,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]butan-1-ol
CID 14410088
7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 123651935

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate (CID 24875831) is methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O.
What is the InChIKey of methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The InChIKey is ICRWTSRMZBBGKR-HGXYQMEISA-N. The full InChI is InChI=1S/C27H50O7Si/c1-20(28)33-23-18-24(34-26-16-12-13-17-31-26)22(19-32-35(6,7)27(2,3)4)21(23)14-10-8-9-11-15-25(29)30-5/h21-24,26H,8-19H2,1-7H3/t21-,22-,23+,24-,26?/m1/s1.
What are the key properties of methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 514.78 g/mol, XLogP of 6.00, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 24875831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).