[(1S,2S,6S,8S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate

C13H16O7 — CID 59862010

IUPAC[(1S,2S,6S,8S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C(=O)O[C@@H]2[C@@H]3OC(C)(C)O[C@@H]3O[C@H]12
InChIInChI=1S/C13H16O7/c1-5(2)10(14)17-8-6-7(16-11(8)15)9-12(18-6)20-13(3,4)19-9/h6-9,12H,1H2,2-4H3/t6-,7-,8?,9-,12-/m0/s1
InChIKeyYCYPSJCRRVCCKP-MGZHDZSDSA-N
MW284.26 g/mol
LogP0.28
Rot. Bonds2

About [(1S,2S,6S,8S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate

[(1S,2S,6S,8S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate (PubChem CID 59862010) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is [(1S,2S,6S,8S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,6S,8S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
PubChem CID59862010
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name[(1S,2S,6S,8S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C(=O)O[C@@H]2[C@@H]3OC(C)(C)O[C@@H]3O[C@H]12
InChIInChI=1S/C13H16O7/c1-5(2)10(14)17-8-6-7(16-11(8)15)9-12(18-6)20-13(3,4)19-9/h6-9,12H,1H2,2-4H3/t6-,7-,8?,9-,12-/m0/s1
InChIKeyYCYPSJCRRVCCKP-MGZHDZSDSA-N
XLogP0.28
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,8S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1S,2S,6S,8S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate (CID 59862010) is [(1S,2S,6S,8S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1S,2S,6S,8S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1S,2S,6S,8S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1C(=O)O[C@@H]2[C@@H]3OC(C)(C)O[C@@H]3O[C@H]12.
What is the InChIKey of [(1S,2S,6S,8S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate?
The InChIKey is YCYPSJCRRVCCKP-MGZHDZSDSA-N. The full InChI is InChI=1S/C13H16O7/c1-5(2)10(14)17-8-6-7(16-11(8)15)9-12(18-6)20-13(3,4)19-9/h6-9,12H,1H2,2-4H3/t6-,7-,8?,9-,12-/m0/s1.
What are the key properties of [(1S,2S,6S,8S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate?
[(1S,2S,6S,8S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate has a molecular weight of 284.26 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S,8S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 59862010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).