[(1S,5R,6S)-5,6-diacetyloxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] acetate

C19H30O8Si — CID 11292899

IUPAC[(1S,5R,6S)-5,6-diacetyloxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)C=C(CO[Si](C)(C)C(C)(C)C)C(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H30O8Si/c1-11(20)25-15-9-14(10-24-28(7,8)19(4,5)6)16(23)18(27-13(3)22)17(15)26-12(2)21/h9,15,17-18H,10H2,1-8H3/t15-,17-,18-/m0/s1
InChIKeyDLLBHPJJYVYOSC-SZMVWBNQSA-N
MW414.53 g/mol
LogP2.31
Rot. Bonds6

About [(1S,5R,6S)-5,6-diacetyloxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] acetate

[(1S,5R,6S)-5,6-diacetyloxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] acetate (PubChem CID 11292899) has the molecular formula C19H30O8Si and a molecular weight of 414.53 g/mol. Its IUPAC name is [(1S,5R,6S)-5,6-diacetyloxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5R,6S)-5,6-diacetyloxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] acetate
PubChem CID11292899
Molecular FormulaC19H30O8Si
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name[(1S,5R,6S)-5,6-diacetyloxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)C=C(CO[Si](C)(C)C(C)(C)C)C(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H30O8Si/c1-11(20)25-15-9-14(10-24-28(7,8)19(4,5)6)16(23)18(27-13(3)22)17(15)26-12(2)21/h9,15,17-18H,10H2,1-8H3/t15-,17-,18-/m0/s1
InChIKeyDLLBHPJJYVYOSC-SZMVWBNQSA-N
XLogP2.31
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-5,6-diacetyloxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,5R,6S)-5,6-diacetyloxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] acetate (CID 11292899) is [(1S,5R,6S)-5,6-diacetyloxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,5R,6S)-5,6-diacetyloxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,5R,6S)-5,6-diacetyloxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)C=C(CO[Si](C)(C)C(C)(C)C)C(=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,5R,6S)-5,6-diacetyloxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] acetate?
The InChIKey is DLLBHPJJYVYOSC-SZMVWBNQSA-N. The full InChI is InChI=1S/C19H30O8Si/c1-11(20)25-15-9-14(10-24-28(7,8)19(4,5)6)16(23)18(27-13(3)22)17(15)26-12(2)21/h9,15,17-18H,10H2,1-8H3/t15-,17-,18-/m0/s1.
What are the key properties of [(1S,5R,6S)-5,6-diacetyloxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] acetate?
[(1S,5R,6S)-5,6-diacetyloxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] acetate has a molecular weight of 414.53 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S)-5,6-diacetyloxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 11292899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).