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

C22H42O5Si — CID 58749584

IUPACmethyl 7-[(1R,2S,5S)-2-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@@H]1OC(C)=O
InChIInChI=1S/C22H42O5Si/c1-17(23)27-20-15-14-18(16-26-28(6,7)22(2,3)4)19(20)12-10-8-9-11-13-21(24)25-5/h18-20H,8-16H2,1-7H3/t18-,19-,20+/m1/s1
InChIKeyDOSBKBYPQIWKOH-AQNXPRMDSA-N
MW414.66 g/mol
LogP5.48
Rot. Bonds11

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

methyl 7-[(1R,2S,5S)-2-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]heptanoate (PubChem CID 58749584) has the molecular formula C22H42O5Si and a molecular weight of 414.66 g/mol. Its IUPAC name is methyl 7-[(1R,2S,5S)-2-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,5S)-2-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]heptanoate
PubChem CID58749584
Molecular FormulaC22H42O5Si
Molecular Weight414.66 g/mol
Exact Mass414.28
IUPAC Namemethyl 7-[(1R,2S,5S)-2-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@@H]1OC(C)=O
InChIInChI=1S/C22H42O5Si/c1-17(23)27-20-15-14-18(16-26-28(6,7)22(2,3)4)19(20)12-10-8-9-11-13-21(24)25-5/h18-20H,8-16H2,1-7H3/t18-,19-,20+/m1/s1
InChIKeyDOSBKBYPQIWKOH-AQNXPRMDSA-N
XLogP5.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 55.48
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,5S)-2-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,5S)-2-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]heptanoate (CID 58749584) is methyl 7-[(1R,2S,5S)-2-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,5S)-2-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,5S)-2-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@@H]1OC(C)=O.
What is the InChIKey of methyl 7-[(1R,2S,5S)-2-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]heptanoate?
The InChIKey is DOSBKBYPQIWKOH-AQNXPRMDSA-N. The full InChI is InChI=1S/C22H42O5Si/c1-17(23)27-20-15-14-18(16-26-28(6,7)22(2,3)4)19(20)12-10-8-9-11-13-21(24)25-5/h18-20H,8-16H2,1-7H3/t18-,19-,20+/m1/s1.
What are the key properties of methyl 7-[(1R,2S,5S)-2-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]heptanoate?
methyl 7-[(1R,2S,5S)-2-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]heptanoate has a molecular weight of 414.66 g/mol, XLogP of 5.48, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,5S)-2-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]heptanoate is sourced from PubChem (CID 58749584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).