methyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate

C26H46F2O5 — CID 70840825

IUPACmethyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)OC)CC[C@H]1OC1CCCCO1
InChIInChI=1S/C26H46F2O5/c1-3-4-18-26(27,28)23(29)17-15-21-20(11-7-5-6-8-12-24(30)31-2)14-16-22(21)33-25-13-9-10-19-32-25/h20-23,25,29H,3-19H2,1-2H3/t20-,21+,22+,23?,25?/m0/s1
InChIKeyKTHAZGORMNYKBJ-JVDBJUQLSA-N
MW476.65 g/mol
LogP6.40
Rot. Bonds16

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

methyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 70840825) has the molecular formula C26H46F2O5 and a molecular weight of 476.65 g/mol. Its IUPAC name is methyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
PubChem CID70840825
Molecular FormulaC26H46F2O5
Molecular Weight476.65 g/mol
Exact Mass476.33
IUPAC Namemethyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)OC)CC[C@H]1OC1CCCCO1
InChIInChI=1S/C26H46F2O5/c1-3-4-18-26(27,28)23(29)17-15-21-20(11-7-5-6-8-12-24(30)31-2)14-16-22(21)33-25-13-9-10-19-32-25/h20-23,25,29H,3-19H2,1-2H3/t20-,21+,22+,23?,25?/m0/s1
InChIKeyKTHAZGORMNYKBJ-JVDBJUQLSA-N
XLogP6.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate (CID 70840825) is methyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate is CCCCC(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)OC)CC[C@H]1OC1CCCCO1.
What is the InChIKey of methyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The InChIKey is KTHAZGORMNYKBJ-JVDBJUQLSA-N. The full InChI is InChI=1S/C26H46F2O5/c1-3-4-18-26(27,28)23(29)17-15-21-20(11-7-5-6-8-12-24(30)31-2)14-16-22(21)33-25-13-9-10-19-32-25/h20-23,25,29H,3-19H2,1-2H3/t20-,21+,22+,23?,25?/m0/s1.
What are the key properties of methyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
methyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 476.65 g/mol, XLogP of 6.40, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 70840825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).