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

C21H40O5Si — CID 167676954

IUPAC[(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate
SMILESC=CCCCO[C@@H]1OC(CO[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C)C1OC(C)=O
InChIInChI=1S/C21H40O5Si/c1-10-11-12-13-23-20-19(25-17(4)22)16(3)15(2)18(26-20)14-24-27(8,9)21(5,6)7/h10,15-16,18-20H,1,11-14H2,2-9H3/t15-,16-,18?,19?,20+/m0/s1
InChIKeyVRQWCIXELQSDJI-PJSYOIGKSA-N
MW400.63 g/mol
LogP4.92
Rot. Bonds9

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

[(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate (PubChem CID 167676954) has the molecular formula C21H40O5Si and a molecular weight of 400.63 g/mol. Its IUPAC name is [(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate
PubChem CID167676954
Molecular FormulaC21H40O5Si
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Name[(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate
SMILESC=CCCCO[C@@H]1OC(CO[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C)C1OC(C)=O
InChIInChI=1S/C21H40O5Si/c1-10-11-12-13-23-20-19(25-17(4)22)16(3)15(2)18(26-20)14-24-27(8,9)21(5,6)7/h10,15-16,18-20H,1,11-14H2,2-9H3/t15-,16-,18?,19?,20+/m0/s1
InChIKeyVRQWCIXELQSDJI-PJSYOIGKSA-N
XLogP4.92
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.63
LogP ≤ 54.92
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'}, {'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]-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate (CID 167676954) is [(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate is C=CCCCO[C@@H]1OC(CO[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C)C1OC(C)=O.
What is the InChIKey of [(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate?
The InChIKey is VRQWCIXELQSDJI-PJSYOIGKSA-N. The full InChI is InChI=1S/C21H40O5Si/c1-10-11-12-13-23-20-19(25-17(4)22)16(3)15(2)18(26-20)14-24-27(8,9)21(5,6)7/h10,15-16,18-20H,1,11-14H2,2-9H3/t15-,16-,18?,19?,20+/m0/s1.
What are the key properties of [(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate?
[(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate has a molecular weight of 400.63 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate is sourced from PubChem (CID 167676954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).