2-[(4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl acetate

C21H40O5Si — CID 10927500

IUPAC2-[(4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl acetate
SMILESC=CC[C@H](C[C@@H]1C[C@H](CCOC(C)=O)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O5Si/c1-10-11-18(26-27(8,9)20(3,4)5)15-19-14-17(12-13-23-16(2)22)24-21(6,7)25-19/h10,17-19H,1,11-15H2,2-9H3/t17-,18+,19-/m0/s1
InChIKeyGJYYSUPRCSSVJF-OTWHNJEPSA-N
MW400.63 g/mol
LogP5.21
Rot. Bonds9

About 2-[(4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl acetate

2-[(4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl acetate (PubChem CID 10927500) has the molecular formula C21H40O5Si and a molecular weight of 400.63 g/mol. Its IUPAC name is 2-[(4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl acetate
PubChem CID10927500
Molecular FormulaC21H40O5Si
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Name2-[(4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl acetate
SMILESC=CC[C@H](C[C@@H]1C[C@H](CCOC(C)=O)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O5Si/c1-10-11-18(26-27(8,9)20(3,4)5)15-19-14-17(12-13-23-16(2)22)24-21(6,7)25-19/h10,17-19H,1,11-15H2,2-9H3/t17-,18+,19-/m0/s1
InChIKeyGJYYSUPRCSSVJF-OTWHNJEPSA-N
XLogP5.21
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-[(4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl acetate?
The IUPAC name of 2-[(4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl acetate (CID 10927500) is 2-[(4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl acetate.
What is the SMILES notation for 2-[(4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl acetate?
The canonical SMILES for 2-[(4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl acetate is C=CC[C@H](C[C@@H]1C[C@H](CCOC(C)=O)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl acetate?
The InChIKey is GJYYSUPRCSSVJF-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H40O5Si/c1-10-11-18(26-27(8,9)20(3,4)5)15-19-14-17(12-13-23-16(2)22)24-21(6,7)25-19/h10,17-19H,1,11-15H2,2-9H3/t17-,18+,19-/m0/s1.
What are the key properties of 2-[(4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl acetate?
2-[(4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl acetate has a molecular weight of 400.63 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl acetate is sourced from PubChem (CID 10927500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).