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

C29H50F2O7 — CID 22884838

IUPACmethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(5R)-4,4-difluoro-3-hydroxy-5-methyloctyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCCC[C@@H](C)C(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C29H50F2O7/c1-5-12-20(2)29(30,31)26(33)17-16-23-22(13-8-6-7-9-14-27(34)35-4)24(37-21(3)32)19-25(23)38-28-15-10-11-18-36-28/h20,22-26,28,33H,5-19H2,1-4H3/t20-,22-,23-,24+,25-,26?,28?/m1/s1
InChIKeyLWMLDAAVQGDSAT-DWMPSJGJSA-N
MW548.71 g/mol
LogP6.19
Rot. Bonds17

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

methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(5R)-4,4-difluoro-3-hydroxy-5-methyloctyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 22884838) has the molecular formula C29H50F2O7 and a molecular weight of 548.71 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(5R)-4,4-difluoro-3-hydroxy-5-methyloctyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(5R)-4,4-difluoro-3-hydroxy-5-methyloctyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
PubChem CID22884838
Molecular FormulaC29H50F2O7
Molecular Weight548.71 g/mol
Exact Mass548.35
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(5R)-4,4-difluoro-3-hydroxy-5-methyloctyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCCC[C@@H](C)C(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C29H50F2O7/c1-5-12-20(2)29(30,31)26(33)17-16-23-22(13-8-6-7-9-14-27(34)35-4)24(37-21(3)32)19-25(23)38-28-15-10-11-18-36-28/h20,22-26,28,33H,5-19H2,1-4H3/t20-,22-,23-,24+,25-,26?,28?/m1/s1
InChIKeyLWMLDAAVQGDSAT-DWMPSJGJSA-N
XLogP6.19
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(5R)-4,4-difluoro-3-hydroxy-5-methyloctyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(5R)-4,4-difluoro-3-hydroxy-5-methyloctyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate (CID 22884838) is methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(5R)-4,4-difluoro-3-hydroxy-5-methyloctyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(5R)-4,4-difluoro-3-hydroxy-5-methyloctyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(5R)-4,4-difluoro-3-hydroxy-5-methyloctyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate is CCC[C@@H](C)C(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC1CCCCO1.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(5R)-4,4-difluoro-3-hydroxy-5-methyloctyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The InChIKey is LWMLDAAVQGDSAT-DWMPSJGJSA-N. The full InChI is InChI=1S/C29H50F2O7/c1-5-12-20(2)29(30,31)26(33)17-16-23-22(13-8-6-7-9-14-27(34)35-4)24(37-21(3)32)19-25(23)38-28-15-10-11-18-36-28/h20,22-26,28,33H,5-19H2,1-4H3/t20-,22-,23-,24+,25-,26?,28?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(5R)-4,4-difluoro-3-hydroxy-5-methyloctyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(5R)-4,4-difluoro-3-hydroxy-5-methyloctyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 548.71 g/mol, XLogP of 6.19, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(5R)-4,4-difluoro-3-hydroxy-5-methyloctyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 22884838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).