methyl 2-[1-fluoro-5-[(1S,2S,5S)-2-fluoro-5-hydroxy-2-octylcyclopentyl]-2-methylidenepent-3-enyl]-1,3-dioxolane-2-carboxylate

C24H38F2O5 — CID 56997165

IUPACmethyl 2-[1-fluoro-5-[(1S,2S,5S)-2-fluoro-5-hydroxy-2-octylcyclopentyl]-2-methylidenepent-3-enyl]-1,3-dioxolane-2-carboxylate
SMILESC=C(C=CC[C@H]1[C@@H](O)CC[C@@]1(F)CCCCCCCC)C(F)C1(C(=O)OC)OCCO1
InChIInChI=1S/C24H38F2O5/c1-4-5-6-7-8-9-14-23(26)15-13-20(27)19(23)12-10-11-18(2)21(25)24(22(28)29-3)30-16-17-31-24/h10-11,19-21,27H,2,4-9,12-17H2,1,3H3/t19-,20-,21?,23-/m0/s1
InChIKeyQINCFQQYNYPEAS-ZBUNJEDYSA-N
MW444.56 g/mol
LogP4.97
Rot. Bonds13

About methyl 2-[1-fluoro-5-[(1S,2S,5S)-2-fluoro-5-hydroxy-2-octylcyclopentyl]-2-methylidenepent-3-enyl]-1,3-dioxolane-2-carboxylate

methyl 2-[1-fluoro-5-[(1S,2S,5S)-2-fluoro-5-hydroxy-2-octylcyclopentyl]-2-methylidenepent-3-enyl]-1,3-dioxolane-2-carboxylate (PubChem CID 56997165) has the molecular formula C24H38F2O5 and a molecular weight of 444.56 g/mol. Its IUPAC name is methyl 2-[1-fluoro-5-[(1S,2S,5S)-2-fluoro-5-hydroxy-2-octylcyclopentyl]-2-methylidenepent-3-enyl]-1,3-dioxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-fluoro-5-[(1S,2S,5S)-2-fluoro-5-hydroxy-2-octylcyclopentyl]-2-methylidenepent-3-enyl]-1,3-dioxolane-2-carboxylate
PubChem CID56997165
Molecular FormulaC24H38F2O5
Molecular Weight444.56 g/mol
Exact Mass444.27
IUPAC Namemethyl 2-[1-fluoro-5-[(1S,2S,5S)-2-fluoro-5-hydroxy-2-octylcyclopentyl]-2-methylidenepent-3-enyl]-1,3-dioxolane-2-carboxylate
SMILESC=C(C=CC[C@H]1[C@@H](O)CC[C@@]1(F)CCCCCCCC)C(F)C1(C(=O)OC)OCCO1
InChIInChI=1S/C24H38F2O5/c1-4-5-6-7-8-9-14-23(26)15-13-20(27)19(23)12-10-11-18(2)21(25)24(22(28)29-3)30-16-17-31-24/h10-11,19-21,27H,2,4-9,12-17H2,1,3H3/t19-,20-,21?,23-/m0/s1
InChIKeyQINCFQQYNYPEAS-ZBUNJEDYSA-N
XLogP4.97
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-fluoro-5-[(1S,2S,5S)-2-fluoro-5-hydroxy-2-octylcyclopentyl]-2-methylidenepent-3-enyl]-1,3-dioxolane-2-carboxylate?
The IUPAC name of methyl 2-[1-fluoro-5-[(1S,2S,5S)-2-fluoro-5-hydroxy-2-octylcyclopentyl]-2-methylidenepent-3-enyl]-1,3-dioxolane-2-carboxylate (CID 56997165) is methyl 2-[1-fluoro-5-[(1S,2S,5S)-2-fluoro-5-hydroxy-2-octylcyclopentyl]-2-methylidenepent-3-enyl]-1,3-dioxolane-2-carboxylate.
What is the SMILES notation for methyl 2-[1-fluoro-5-[(1S,2S,5S)-2-fluoro-5-hydroxy-2-octylcyclopentyl]-2-methylidenepent-3-enyl]-1,3-dioxolane-2-carboxylate?
The canonical SMILES for methyl 2-[1-fluoro-5-[(1S,2S,5S)-2-fluoro-5-hydroxy-2-octylcyclopentyl]-2-methylidenepent-3-enyl]-1,3-dioxolane-2-carboxylate is C=C(C=CC[C@H]1[C@@H](O)CC[C@@]1(F)CCCCCCCC)C(F)C1(C(=O)OC)OCCO1.
What is the InChIKey of methyl 2-[1-fluoro-5-[(1S,2S,5S)-2-fluoro-5-hydroxy-2-octylcyclopentyl]-2-methylidenepent-3-enyl]-1,3-dioxolane-2-carboxylate?
The InChIKey is QINCFQQYNYPEAS-ZBUNJEDYSA-N. The full InChI is InChI=1S/C24H38F2O5/c1-4-5-6-7-8-9-14-23(26)15-13-20(27)19(23)12-10-11-18(2)21(25)24(22(28)29-3)30-16-17-31-24/h10-11,19-21,27H,2,4-9,12-17H2,1,3H3/t19-,20-,21?,23-/m0/s1.
What are the key properties of methyl 2-[1-fluoro-5-[(1S,2S,5S)-2-fluoro-5-hydroxy-2-octylcyclopentyl]-2-methylidenepent-3-enyl]-1,3-dioxolane-2-carboxylate?
methyl 2-[1-fluoro-5-[(1S,2S,5S)-2-fluoro-5-hydroxy-2-octylcyclopentyl]-2-methylidenepent-3-enyl]-1,3-dioxolane-2-carboxylate has a molecular weight of 444.56 g/mol, XLogP of 4.97, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-fluoro-5-[(1S,2S,5S)-2-fluoro-5-hydroxy-2-octylcyclopentyl]-2-methylidenepent-3-enyl]-1,3-dioxolane-2-carboxylate is sourced from PubChem (CID 56997165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).