[(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate

C20H38O6Si — CID 167676953

IUPAC[(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate
SMILESC=CCCCO[C@@H]1OC(CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](C)C1OC(C)=O
InChIInChI=1S/C20H38O6Si/c1-9-10-11-12-23-19-18(25-15(3)21)14(2)17(22)16(26-19)13-24-27(7,8)20(4,5)6/h9,14,16-19,22H,1,10-13H2,2-8H3/t14-,16?,17-,18?,19+/m0/s1
InChIKeyZWUSGNHVQIUDOI-NFKPGXHRSA-N
MW402.60 g/mol
LogP3.64
Rot. Bonds9

About [(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate

[(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate (PubChem CID 167676953) has the molecular formula C20H38O6Si and a molecular weight of 402.60 g/mol. Its IUPAC name is [(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate
PubChem CID167676953
Molecular FormulaC20H38O6Si
Molecular Weight402.60 g/mol
Exact Mass402.24
IUPAC Name[(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate
SMILESC=CCCCO[C@@H]1OC(CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](C)C1OC(C)=O
InChIInChI=1S/C20H38O6Si/c1-9-10-11-12-23-19-18(25-15(3)21)14(2)17(22)16(26-19)13-24-27(7,8)20(4,5)6/h9,14,16-19,22H,1,10-13H2,2-8H3/t14-,16?,17-,18?,19+/m0/s1
InChIKeyZWUSGNHVQIUDOI-NFKPGXHRSA-N
XLogP3.64
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.60
LogP ≤ 53.64
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate (CID 167676953) is [(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate is C=CCCCO[C@@H]1OC(CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](C)C1OC(C)=O.
What is the InChIKey of [(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate?
The InChIKey is ZWUSGNHVQIUDOI-NFKPGXHRSA-N. The full InChI is InChI=1S/C20H38O6Si/c1-9-10-11-12-23-19-18(25-15(3)21)14(2)17(22)16(26-19)13-24-27(7,8)20(4,5)6/h9,14,16-19,22H,1,10-13H2,2-8H3/t14-,16?,17-,18?,19+/m0/s1.
What are the key properties of [(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate?
[(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate has a molecular weight of 402.60 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate is sourced from PubChem (CID 167676953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).