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

C22H30F2O9 — CID 118566849

IUPAC[(1S,2R,6R,8S,9S)-4-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate
SMILESCC1(CC(=O)OC(C)(C)C2CCCCC2)O[C@H]2O[C@H]3[C@H](OC(=O)[C@H]3OC(=O)C(C)(F)F)[C@H]2O1
InChIInChI=1S/C22H30F2O9/c1-20(2,11-8-6-5-7-9-11)31-12(25)10-21(3)32-16-14-13(29-18(16)33-21)15(17(26)28-14)30-19(27)22(4,23)24/h11,13-16,18H,5-10H2,1-4H3/t13-,14-,15-,16+,18+,21?/m0/s1
InChIKeyRRZLOTDNEVQQKK-HAEHMJNHSA-N
MW476.47 g/mol
LogP2.63
Rot. Bonds6

About [(1S,2R,6R,8S,9S)-4-[2-(2-cyclohexylpropan-2-yloxy)-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-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate (PubChem CID 118566849) has the molecular formula C22H30F2O9 and a molecular weight of 476.47 g/mol. Its IUPAC name is [(1S,2R,6R,8S,9S)-4-[2-(2-cyclohexylpropan-2-yloxy)-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-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate
PubChem CID118566849
Molecular FormulaC22H30F2O9
Molecular Weight476.47 g/mol
Exact Mass476.19
IUPAC Name[(1S,2R,6R,8S,9S)-4-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate
SMILESCC1(CC(=O)OC(C)(C)C2CCCCC2)O[C@H]2O[C@H]3[C@H](OC(=O)[C@H]3OC(=O)C(C)(F)F)[C@H]2O1
InChIInChI=1S/C22H30F2O9/c1-20(2,11-8-6-5-7-9-11)31-12(25)10-21(3)32-16-14-13(29-18(16)33-21)15(17(26)28-14)30-19(27)22(4,23)24/h11,13-16,18H,5-10H2,1-4H3/t13-,14-,15-,16+,18+,21?/m0/s1
InChIKeyRRZLOTDNEVQQKK-HAEHMJNHSA-N
XLogP2.63
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 52.63
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-(2-cyclohexylpropan-2-yloxy)-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-(2-cyclohexylpropan-2-yloxy)-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-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate (CID 118566849) is [(1S,2R,6R,8S,9S)-4-[2-(2-cyclohexylpropan-2-yloxy)-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-(2-cyclohexylpropan-2-yloxy)-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-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-difluoropropanoate is CC1(CC(=O)OC(C)(C)C2CCCCC2)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-(2-cyclohexylpropan-2-yloxy)-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 RRZLOTDNEVQQKK-HAEHMJNHSA-N. The full InChI is InChI=1S/C22H30F2O9/c1-20(2,11-8-6-5-7-9-11)31-12(25)10-21(3)32-16-14-13(29-18(16)33-21)15(17(26)28-14)30-19(27)22(4,23)24/h11,13-16,18H,5-10H2,1-4H3/t13-,14-,15-,16+,18+,21?/m0/s1.
What are the key properties of [(1S,2R,6R,8S,9S)-4-[2-(2-cyclohexylpropan-2-yloxy)-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-(2-cyclohexylpropan-2-yloxy)-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 476.47 g/mol, XLogP of 2.63, 6 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-(2-cyclohexylpropan-2-yloxy)-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 118566849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).