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

C14H16F2O9 — CID 118566847

IUPAC[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate
SMILESCOC(=O)CC1(C)O[C@H]2O[C@H]3[C@H](OC(=O)[C@H]3OC(=O)C(C)(F)F)[C@H]2O1
InChIInChI=1S/C14H16F2O9/c1-13(4-5(17)20-3)24-9-7-6(22-11(9)25-13)8(10(18)21-7)23-12(19)14(2,15)16/h6-9,11H,4H2,1-3H3/t6-,7-,8-,9+,11+,13?/m0/s1
InChIKeyJTSYANAWNMDENU-RSCWNYMNSA-N
MW366.27 g/mol
LogP-0.10
Rot. Bonds4

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

[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate (PubChem CID 118566847) has the molecular formula C14H16F2O9 and a molecular weight of 366.27 g/mol. Its IUPAC name is [(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate
PubChem CID118566847
Molecular FormulaC14H16F2O9
Molecular Weight366.27 g/mol
Exact Mass366.08
IUPAC Name[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate
SMILESCOC(=O)CC1(C)O[C@H]2O[C@H]3[C@H](OC(=O)[C@H]3OC(=O)C(C)(F)F)[C@H]2O1
InChIInChI=1S/C14H16F2O9/c1-13(4-5(17)20-3)24-9-7-6(22-11(9)25-13)8(10(18)21-7)23-12(19)14(2,15)16/h6-9,11H,4H2,1-3H3/t6-,7-,8-,9+,11+,13?/m0/s1
InChIKeyJTSYANAWNMDENU-RSCWNYMNSA-N
XLogP-0.10
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate?
The IUPAC name of [(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate (CID 118566847) is [(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate.
What is the SMILES notation for [(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate?
The canonical SMILES for [(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate is COC(=O)CC1(C)O[C@H]2O[C@H]3[C@H](OC(=O)[C@H]3OC(=O)C(C)(F)F)[C@H]2O1.
What is the InChIKey of [(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate?
The InChIKey is JTSYANAWNMDENU-RSCWNYMNSA-N. The full InChI is InChI=1S/C14H16F2O9/c1-13(4-5(17)20-3)24-9-7-6(22-11(9)25-13)8(10(18)21-7)23-12(19)14(2,15)16/h6-9,11H,4H2,1-3H3/t6-,7-,8-,9+,11+,13?/m0/s1.
What are the key properties of [(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate?
[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate has a molecular weight of 366.27 g/mol, XLogP of -0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate is sourced from PubChem (CID 118566847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).