propan-2-yl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate

C31H52F2O7 — CID 67577197

IUPACpropan-2-yl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCC(=O)O[C@H]1C[C@@H](OC2CCCCO2)[C@H](CCC(=O)C(F)(F)CCC(C)C)[C@H]1CCCCCCC(=O)OC(C)C
InChIInChI=1S/C31H52F2O7/c1-21(2)17-18-31(32,33)28(35)16-15-25-24(12-8-6-7-9-13-29(36)38-22(3)4)26(39-23(5)34)20-27(25)40-30-14-10-11-19-37-30/h21-22,24-27,30H,6-20H2,1-5H3/t24-,25-,26+,27-,30?/m1/s1
InChIKeyGPKAISRGILPRHG-XEVAOIDQSA-N
MW574.75 g/mol
LogP7.18
Rot. Bonds18

About propan-2-yl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate

propan-2-yl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 67577197) has the molecular formula C31H52F2O7 and a molecular weight of 574.75 g/mol. Its IUPAC name is propan-2-yl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
PubChem CID67577197
Molecular FormulaC31H52F2O7
Molecular Weight574.75 g/mol
Exact Mass574.37
IUPAC Namepropan-2-yl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCC(=O)O[C@H]1C[C@@H](OC2CCCCO2)[C@H](CCC(=O)C(F)(F)CCC(C)C)[C@H]1CCCCCCC(=O)OC(C)C
InChIInChI=1S/C31H52F2O7/c1-21(2)17-18-31(32,33)28(35)16-15-25-24(12-8-6-7-9-13-29(36)38-22(3)4)26(39-23(5)34)20-27(25)40-30-14-10-11-19-37-30/h21-22,24-27,30H,6-20H2,1-5H3/t24-,25-,26+,27-,30?/m1/s1
InChIKeyGPKAISRGILPRHG-XEVAOIDQSA-N
XLogP7.18
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.75
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The IUPAC name of propan-2-yl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate (CID 67577197) is propan-2-yl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The canonical SMILES for propan-2-yl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate is CC(=O)O[C@H]1C[C@@H](OC2CCCCO2)[C@H](CCC(=O)C(F)(F)CCC(C)C)[C@H]1CCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The InChIKey is GPKAISRGILPRHG-XEVAOIDQSA-N. The full InChI is InChI=1S/C31H52F2O7/c1-21(2)17-18-31(32,33)28(35)16-15-25-24(12-8-6-7-9-13-29(36)38-22(3)4)26(39-23(5)34)20-27(25)40-30-14-10-11-19-37-30/h21-22,24-27,30H,6-20H2,1-5H3/t24-,25-,26+,27-,30?/m1/s1.
What are the key properties of propan-2-yl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
propan-2-yl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 574.75 g/mol, XLogP of 7.18, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 67577197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).