[(1S,2S,4R,5S,7S,9S)-2-tert-butyl-3,6,8-trioxatetracyclo[5.5.1.01,9.04,9]tridecan-5-yl] acetate

C16H24O5 — CID 139038707

IUPAC[(1S,2S,4R,5S,7S,9S)-2-tert-butyl-3,6,8-trioxatetracyclo[5.5.1.01,9.04,9]tridecan-5-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H]2C[C@]34CCC[C@@]3(O2)[C@H]1O[C@H]4C(C)(C)C
InChIInChI=1S/C16H24O5/c1-9(17)18-12-11-16-7-5-6-15(16,8-10(19-12)21-16)13(20-11)14(2,3)4/h10-13H,5-8H2,1-4H3/t10-,11+,12-,13+,15+,16-/m1/s1
InChIKeyUVDQUZRLYKRYPC-BEKRQIFDSA-N
MW296.36 g/mol
LogP2.37
Rot. Bonds1

About [(1S,2S,4R,5S,7S,9S)-2-tert-butyl-3,6,8-trioxatetracyclo[5.5.1.01,9.04,9]tridecan-5-yl] acetate

[(1S,2S,4R,5S,7S,9S)-2-tert-butyl-3,6,8-trioxatetracyclo[5.5.1.01,9.04,9]tridecan-5-yl] acetate (PubChem CID 139038707) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is [(1S,2S,4R,5S,7S,9S)-2-tert-butyl-3,6,8-trioxatetracyclo[5.5.1.01,9.04,9]tridecan-5-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4R,5S,7S,9S)-2-tert-butyl-3,6,8-trioxatetracyclo[5.5.1.01,9.04,9]tridecan-5-yl] acetate
PubChem CID139038707
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name[(1S,2S,4R,5S,7S,9S)-2-tert-butyl-3,6,8-trioxatetracyclo[5.5.1.01,9.04,9]tridecan-5-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H]2C[C@]34CCC[C@@]3(O2)[C@H]1O[C@H]4C(C)(C)C
InChIInChI=1S/C16H24O5/c1-9(17)18-12-11-16-7-5-6-15(16,8-10(19-12)21-16)13(20-11)14(2,3)4/h10-13H,5-8H2,1-4H3/t10-,11+,12-,13+,15+,16-/m1/s1
InChIKeyUVDQUZRLYKRYPC-BEKRQIFDSA-N
XLogP2.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,2S,4R,5S,7S,9S)-2-tert-butyl-3,6,8-trioxatetracyclo[5.5.1.01,9.04,9]tridecan-5-yl] acetate with MolForge

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Related Compounds

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[(2S,4R,5S,8S)-2,8-dimethyl-3-oxatetracyclo[5.3.3.01,7.02,4]tridecan-5-yl] acetate
CID 102483802
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[(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(bromomethyl)oxan-3-yl] acetate
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(2S,4S,5R,6R)-4,5,6-triacetyloxyoxane-2-carboxylic acid
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[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
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[(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
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[(1S,6R,8S)-5-oxo-6-(trifluoromethyl)spiro[2,4-dioxabicyclo[4.2.0]octane-3,1'-cyclohexane]-8-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5S,7S,9S)-2-tert-butyl-3,6,8-trioxatetracyclo[5.5.1.01,9.04,9]tridecan-5-yl] acetate?
The IUPAC name of [(1S,2S,4R,5S,7S,9S)-2-tert-butyl-3,6,8-trioxatetracyclo[5.5.1.01,9.04,9]tridecan-5-yl] acetate (CID 139038707) is [(1S,2S,4R,5S,7S,9S)-2-tert-butyl-3,6,8-trioxatetracyclo[5.5.1.01,9.04,9]tridecan-5-yl] acetate.
What is the SMILES notation for [(1S,2S,4R,5S,7S,9S)-2-tert-butyl-3,6,8-trioxatetracyclo[5.5.1.01,9.04,9]tridecan-5-yl] acetate?
The canonical SMILES for [(1S,2S,4R,5S,7S,9S)-2-tert-butyl-3,6,8-trioxatetracyclo[5.5.1.01,9.04,9]tridecan-5-yl] acetate is CC(=O)O[C@@H]1O[C@H]2C[C@]34CCC[C@@]3(O2)[C@H]1O[C@H]4C(C)(C)C.
What is the InChIKey of [(1S,2S,4R,5S,7S,9S)-2-tert-butyl-3,6,8-trioxatetracyclo[5.5.1.01,9.04,9]tridecan-5-yl] acetate?
The InChIKey is UVDQUZRLYKRYPC-BEKRQIFDSA-N. The full InChI is InChI=1S/C16H24O5/c1-9(17)18-12-11-16-7-5-6-15(16,8-10(19-12)21-16)13(20-11)14(2,3)4/h10-13H,5-8H2,1-4H3/t10-,11+,12-,13+,15+,16-/m1/s1.
What are the key properties of [(1S,2S,4R,5S,7S,9S)-2-tert-butyl-3,6,8-trioxatetracyclo[5.5.1.01,9.04,9]tridecan-5-yl] acetate?
[(1S,2S,4R,5S,7S,9S)-2-tert-butyl-3,6,8-trioxatetracyclo[5.5.1.01,9.04,9]tridecan-5-yl] acetate has a molecular weight of 296.36 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5S,7S,9S)-2-tert-butyl-3,6,8-trioxatetracyclo[5.5.1.01,9.04,9]tridecan-5-yl] acetate is sourced from PubChem (CID 139038707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).