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

C14H20O7 — CID 58241611

IUPAC[(1S,2R,6S,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@@H]21
InChIInChI=1S/C14H20O7/c1-5-6(2)11(15)18-9-7-8(17-12(9)16)10-13(19-7)21-14(3,4)20-10/h6-10,13H,5H2,1-4H3/t6?,7-,8-,9-,10+,13-/m0/s1
InChIKeyYWRDMVRGKVWKNX-UVVUVIIYSA-N
MW300.31 g/mol
LogP0.75
Rot. Bonds3

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

[(1S,2R,6S,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate (PubChem CID 58241611) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is [(1S,2R,6S,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(1S,2R,6S,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate
PubChem CID58241611
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name[(1S,2R,6S,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@@H]21
InChIInChI=1S/C14H20O7/c1-5-6(2)11(15)18-9-7-8(17-12(9)16)10-13(19-7)21-14(3,4)20-10/h6-10,13H,5H2,1-4H3/t6?,7-,8-,9-,10+,13-/m0/s1
InChIKeyYWRDMVRGKVWKNX-UVVUVIIYSA-N
XLogP0.75
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate?
The IUPAC name of [(1S,2R,6S,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate (CID 58241611) is [(1S,2R,6S,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate.
What is the SMILES notation for [(1S,2R,6S,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate?
The canonical SMILES for [(1S,2R,6S,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate is CCC(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@@H]21.
What is the InChIKey of [(1S,2R,6S,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate?
The InChIKey is YWRDMVRGKVWKNX-UVVUVIIYSA-N. The full InChI is InChI=1S/C14H20O7/c1-5-6(2)11(15)18-9-7-8(17-12(9)16)10-13(19-7)21-14(3,4)20-10/h6-10,13H,5H2,1-4H3/t6?,7-,8-,9-,10+,13-/m0/s1.
What are the key properties of [(1S,2R,6S,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate?
[(1S,2R,6S,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate has a molecular weight of 300.31 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate is sourced from PubChem (CID 58241611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).