propan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-difluoropropanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate

C19H24F2O9 — CID 118566850

IUPACpropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-difluoropropanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
SMILESCC(C)OC(=O)C1CCC2(CC1)O[C@H]1O[C@H]3[C@H](OC(=O)[C@H]3OC(=O)C(C)(F)F)[C@H]1O2
InChIInChI=1S/C19H24F2O9/c1-8(2)25-14(22)9-4-6-19(7-5-9)29-13-11-10(27-16(13)30-19)12(15(23)26-11)28-17(24)18(3,20)21/h8-13,16H,4-7H2,1-3H3/t9?,10-,11-,12-,13+,16+,19?/m0/s1
InChIKeyRTQRTLAUKZMSGR-ULGUCLLKSA-N
MW434.39 g/mol
LogP1.46
Rot. Bonds4

About propan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-difluoropropanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate

propan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-difluoropropanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate (PubChem CID 118566850) has the molecular formula C19H24F2O9 and a molecular weight of 434.39 g/mol. Its IUPAC name is propan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-difluoropropanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-difluoropropanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
PubChem CID118566850
Molecular FormulaC19H24F2O9
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Namepropan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-difluoropropanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
SMILESCC(C)OC(=O)C1CCC2(CC1)O[C@H]1O[C@H]3[C@H](OC(=O)[C@H]3OC(=O)C(C)(F)F)[C@H]1O2
InChIInChI=1S/C19H24F2O9/c1-8(2)25-14(22)9-4-6-19(7-5-9)29-13-11-10(27-16(13)30-19)12(15(23)26-11)28-17(24)18(3,20)21/h8-13,16H,4-7H2,1-3H3/t9?,10-,11-,12-,13+,16+,19?/m0/s1
InChIKeyRTQRTLAUKZMSGR-ULGUCLLKSA-N
XLogP1.46
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-difluoropropanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
The IUPAC name of propan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-difluoropropanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate (CID 118566850) is propan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-difluoropropanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate.
What is the SMILES notation for propan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-difluoropropanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
The canonical SMILES for propan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-difluoropropanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate is CC(C)OC(=O)C1CCC2(CC1)O[C@H]1O[C@H]3[C@H](OC(=O)[C@H]3OC(=O)C(C)(F)F)[C@H]1O2.
What is the InChIKey of propan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-difluoropropanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
The InChIKey is RTQRTLAUKZMSGR-ULGUCLLKSA-N. The full InChI is InChI=1S/C19H24F2O9/c1-8(2)25-14(22)9-4-6-19(7-5-9)29-13-11-10(27-16(13)30-19)12(15(23)26-11)28-17(24)18(3,20)21/h8-13,16H,4-7H2,1-3H3/t9?,10-,11-,12-,13+,16+,19?/m0/s1.
What are the key properties of propan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-difluoropropanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
propan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-difluoropropanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate has a molecular weight of 434.39 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1S,2R,6R,8S,9S)-9-(2,2-difluoropropanoyloxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 118566850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).