methyl (3R)-3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-oxopyran-2-yl]heptanoate

C20H34O6Si — CID 166441766

IUPACmethyl (3R)-3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-oxopyran-2-yl]heptanoate
SMILESCCCC[C@H](CC(=O)OC)c1oc(CO[Si](C)(C)C(C)(C)C)cc(=O)c1O
InChIInChI=1S/C20H34O6Si/c1-8-9-10-14(11-17(22)24-5)19-18(23)16(21)12-15(26-19)13-25-27(6,7)20(2,3)4/h12,14,23H,8-11,13H2,1-7H3/t14-/m1/s1
InChIKeyZAHQVXPGJFIUEY-CQSZACIVSA-N
MW398.57 g/mol
LogP4.70
Rot. Bonds9

About methyl (3R)-3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-oxopyran-2-yl]heptanoate

methyl (3R)-3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-oxopyran-2-yl]heptanoate (PubChem CID 166441766) has the molecular formula C20H34O6Si and a molecular weight of 398.57 g/mol. Its IUPAC name is methyl (3R)-3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-oxopyran-2-yl]heptanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-oxopyran-2-yl]heptanoate
PubChem CID166441766
Molecular FormulaC20H34O6Si
Molecular Weight398.57 g/mol
Exact Mass398.21
IUPAC Namemethyl (3R)-3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-oxopyran-2-yl]heptanoate
SMILESCCCC[C@H](CC(=O)OC)c1oc(CO[Si](C)(C)C(C)(C)C)cc(=O)c1O
InChIInChI=1S/C20H34O6Si/c1-8-9-10-14(11-17(22)24-5)19-18(23)16(21)12-15(26-19)13-25-27(6,7)20(2,3)4/h12,14,23H,8-11,13H2,1-7H3/t14-/m1/s1
InChIKeyZAHQVXPGJFIUEY-CQSZACIVSA-N
XLogP4.70
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-hydroxyacetate
CID 23631401
ethyl 3-(3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl)heptanoate
CID 71753459
ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]heptanoate
CID 95792225
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]heptanoate
CID 95792227

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-oxopyran-2-yl]heptanoate?
The IUPAC name of methyl (3R)-3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-oxopyran-2-yl]heptanoate (CID 166441766) is methyl (3R)-3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-oxopyran-2-yl]heptanoate.
What is the SMILES notation for methyl (3R)-3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-oxopyran-2-yl]heptanoate?
The canonical SMILES for methyl (3R)-3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-oxopyran-2-yl]heptanoate is CCCC[C@H](CC(=O)OC)c1oc(CO[Si](C)(C)C(C)(C)C)cc(=O)c1O.
What is the InChIKey of methyl (3R)-3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-oxopyran-2-yl]heptanoate?
The InChIKey is ZAHQVXPGJFIUEY-CQSZACIVSA-N. The full InChI is InChI=1S/C20H34O6Si/c1-8-9-10-14(11-17(22)24-5)19-18(23)16(21)12-15(26-19)13-25-27(6,7)20(2,3)4/h12,14,23H,8-11,13H2,1-7H3/t14-/m1/s1.
What are the key properties of methyl (3R)-3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-oxopyran-2-yl]heptanoate?
methyl (3R)-3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-oxopyran-2-yl]heptanoate has a molecular weight of 398.57 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-oxopyran-2-yl]heptanoate is sourced from PubChem (CID 166441766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).