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

C22H42O6Si — CID 71068946

IUPACmethyl 7-[(1R,2S,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxycyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@@H](OC(C)=O)CC(O)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O6Si/c1-16(23)28-20-14-19(24)18(15-27-29(6,7)22(2,3)4)17(20)12-10-8-9-11-13-21(25)26-5/h17-20,24H,8-15H2,1-7H3/t17-,18-,19?,20+/m1/s1
InChIKeyYPVUATNOFRETSO-WMDPXKEHSA-N
MW430.66 g/mol
LogP4.45
Rot. Bonds11

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

methyl 7-[(1R,2S,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxycyclopentyl]heptanoate (PubChem CID 71068946) has the molecular formula C22H42O6Si and a molecular weight of 430.66 g/mol. Its IUPAC name is methyl 7-[(1R,2S,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxycyclopentyl]heptanoate
PubChem CID71068946
Molecular FormulaC22H42O6Si
Molecular Weight430.66 g/mol
Exact Mass430.28
IUPAC Namemethyl 7-[(1R,2S,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxycyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@@H](OC(C)=O)CC(O)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O6Si/c1-16(23)28-20-14-19(24)18(15-27-29(6,7)22(2,3)4)17(20)12-10-8-9-11-13-21(25)26-5/h17-20,24H,8-15H2,1-7H3/t17-,18-,19?,20+/m1/s1
InChIKeyYPVUATNOFRETSO-WMDPXKEHSA-N
XLogP4.45
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.66
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxycyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxycyclopentyl]heptanoate (CID 71068946) is methyl 7-[(1R,2S,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxycyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxycyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxycyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1[C@@H](OC(C)=O)CC(O)[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 7-[(1R,2S,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxycyclopentyl]heptanoate?
The InChIKey is YPVUATNOFRETSO-WMDPXKEHSA-N. The full InChI is InChI=1S/C22H42O6Si/c1-16(23)28-20-14-19(24)18(15-27-29(6,7)22(2,3)4)17(20)12-10-8-9-11-13-21(25)26-5/h17-20,24H,8-15H2,1-7H3/t17-,18-,19?,20+/m1/s1.
What are the key properties of methyl 7-[(1R,2S,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxycyclopentyl]heptanoate?
methyl 7-[(1R,2S,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxycyclopentyl]heptanoate has a molecular weight of 430.66 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxycyclopentyl]heptanoate is sourced from PubChem (CID 71068946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).