propan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate

C34H56F2O7 — CID 141245888

IUPACpropan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate
SMILESCCCCCCC(F)(F)C(=O)C=C[C@@H]1C(CCCCCCCCC(=O)OC(C)C)[C@H](OC(C)=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C34H56F2O7/c1-5-6-7-15-22-34(35,36)31(38)21-20-28-27(17-12-10-8-9-11-13-18-32(39)41-25(2)3)29(42-26(4)37)24-30(28)43-33-19-14-16-23-40-33/h20-21,25,27-30,33H,5-19,22-24H2,1-4H3/t27?,28-,29-,30-,33?/m1/s1
InChIKeyOBOCEUVJZDMGOD-UXPNLHDOSA-N
MW614.81 g/mol
LogP8.27
Rot. Bonds21

About propan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate

propan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate (PubChem CID 141245888) has the molecular formula C34H56F2O7 and a molecular weight of 614.81 g/mol. Its IUPAC name is propan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate.

Molecular Properties

Compound Namepropan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate
PubChem CID141245888
Molecular FormulaC34H56F2O7
Molecular Weight614.81 g/mol
Exact Mass614.40
IUPAC Namepropan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate
SMILESCCCCCCC(F)(F)C(=O)C=C[C@@H]1C(CCCCCCCCC(=O)OC(C)C)[C@H](OC(C)=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C34H56F2O7/c1-5-6-7-15-22-34(35,36)31(38)21-20-28-27(17-12-10-8-9-11-13-18-32(39)41-25(2)3)29(42-26(4)37)24-30(28)43-33-19-14-16-23-40-33/h20-21,25,27-30,33H,5-19,22-24H2,1-4H3/t27?,28-,29-,30-,33?/m1/s1
InChIKeyOBOCEUVJZDMGOD-UXPNLHDOSA-N
XLogP8.27
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.81
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate?
The IUPAC name of propan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate (CID 141245888) is propan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate.
What is the SMILES notation for propan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate?
The canonical SMILES for propan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate is CCCCCCC(F)(F)C(=O)C=C[C@@H]1C(CCCCCCCCC(=O)OC(C)C)[C@H](OC(C)=O)C[C@H]1OC1CCCCO1.
What is the InChIKey of propan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate?
The InChIKey is OBOCEUVJZDMGOD-UXPNLHDOSA-N. The full InChI is InChI=1S/C34H56F2O7/c1-5-6-7-15-22-34(35,36)31(38)21-20-28-27(17-12-10-8-9-11-13-18-32(39)41-25(2)3)29(42-26(4)37)24-30(28)43-33-19-14-16-23-40-33/h20-21,25,27-30,33H,5-19,22-24H2,1-4H3/t27?,28-,29-,30-,33?/m1/s1.
What are the key properties of propan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate?
propan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate has a molecular weight of 614.81 g/mol, XLogP of 8.27, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate is sourced from PubChem (CID 141245888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).