methyl 2-[(1S,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-3-[dimethyl(phenyl)silyl]butanoate

C31H54O6Si2 — CID 70385926

IUPACmethyl 2-[(1S,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-3-[dimethyl(phenyl)silyl]butanoate
SMILESCOC(=O)C(C(C)[Si](C)(C)c1ccccc1)[C@H]1[C@@H](CO)C[C@@H](OC2CCCCO2)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H54O6Si2/c1-22(38(6,7)24-15-11-10-12-16-24)28(30(33)34-5)29-23(20-32)19-26(37-27-17-13-14-18-35-27)25(29)21-36-39(8,9)31(2,3)4/h10-12,15-16,22-23,25-29,32H,13-14,17-21H2,1-9H3/t22?,23-,25+,26-,27?,28?,29+/m1/s1
InChIKeyHFMSDTCACKLMTE-CGOPWYOUSA-N
MW578.94 g/mol
LogP5.96
Rot. Bonds11

About methyl 2-[(1S,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-3-[dimethyl(phenyl)silyl]butanoate

methyl 2-[(1S,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-3-[dimethyl(phenyl)silyl]butanoate (PubChem CID 70385926) has the molecular formula C31H54O6Si2 and a molecular weight of 578.94 g/mol. Its IUPAC name is methyl 2-[(1S,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-3-[dimethyl(phenyl)silyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-3-[dimethyl(phenyl)silyl]butanoate
PubChem CID70385926
Molecular FormulaC31H54O6Si2
Molecular Weight578.94 g/mol
Exact Mass578.35
IUPAC Namemethyl 2-[(1S,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-3-[dimethyl(phenyl)silyl]butanoate
SMILESCOC(=O)C(C(C)[Si](C)(C)c1ccccc1)[C@H]1[C@@H](CO)C[C@@H](OC2CCCCO2)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H54O6Si2/c1-22(38(6,7)24-15-11-10-12-16-24)28(30(33)34-5)29-23(20-32)19-26(37-27-17-13-14-18-35-27)25(29)21-36-39(8,9)31(2,3)4/h10-12,15-16,22-23,25-29,32H,13-14,17-21H2,1-9H3/t22?,23-,25+,26-,27?,28?,29+/m1/s1
InChIKeyHFMSDTCACKLMTE-CGOPWYOUSA-N
XLogP5.96
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.94
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-3-[dimethyl(phenyl)silyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-3-[dimethyl(phenyl)silyl]butanoate?
The IUPAC name of methyl 2-[(1S,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-3-[dimethyl(phenyl)silyl]butanoate (CID 70385926) is methyl 2-[(1S,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-3-[dimethyl(phenyl)silyl]butanoate.
What is the SMILES notation for methyl 2-[(1S,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-3-[dimethyl(phenyl)silyl]butanoate?
The canonical SMILES for methyl 2-[(1S,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-3-[dimethyl(phenyl)silyl]butanoate is COC(=O)C(C(C)[Si](C)(C)c1ccccc1)[C@H]1[C@@H](CO)C[C@@H](OC2CCCCO2)[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[(1S,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-3-[dimethyl(phenyl)silyl]butanoate?
The InChIKey is HFMSDTCACKLMTE-CGOPWYOUSA-N. The full InChI is InChI=1S/C31H54O6Si2/c1-22(38(6,7)24-15-11-10-12-16-24)28(30(33)34-5)29-23(20-32)19-26(37-27-17-13-14-18-35-27)25(29)21-36-39(8,9)31(2,3)4/h10-12,15-16,22-23,25-29,32H,13-14,17-21H2,1-9H3/t22?,23-,25+,26-,27?,28?,29+/m1/s1.
What are the key properties of methyl 2-[(1S,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-3-[dimethyl(phenyl)silyl]butanoate?
methyl 2-[(1S,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-3-[dimethyl(phenyl)silyl]butanoate has a molecular weight of 578.94 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-3-[dimethyl(phenyl)silyl]butanoate is sourced from PubChem (CID 70385926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).