methyl (Z)-7-[(2R,3R,5S)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

C23H38F2O6 — CID 59071374

IUPACmethyl (Z)-7-[(2R,3R,5S)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCCCCC(F)(F)C1(CC[C@@H]2C(C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]2O)OCCO1
InChIInChI=1S/C23H38F2O6/c1-3-4-12-22(24,25)23(30-14-15-31-23)13-11-18-17(19(26)16-20(18)27)9-7-5-6-8-10-21(28)29-2/h5,7,17-20,26-27H,3-4,6,8-16H2,1-2H3/b7-5-/t17?,18-,19+,20-/m1/s1
InChIKeyHKEMBRSDAPDDTP-GRJLLZPBSA-N
MW448.55 g/mol
LogP3.98
Rot. Bonds13

About methyl (Z)-7-[(2R,3R,5S)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

methyl (Z)-7-[(2R,3R,5S)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 59071374) has the molecular formula C23H38F2O6 and a molecular weight of 448.55 g/mol. Its IUPAC name is methyl (Z)-7-[(2R,3R,5S)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(2R,3R,5S)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
PubChem CID59071374
Molecular FormulaC23H38F2O6
Molecular Weight448.55 g/mol
Exact Mass448.26
IUPAC Namemethyl (Z)-7-[(2R,3R,5S)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCCCCC(F)(F)C1(CC[C@@H]2C(C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]2O)OCCO1
InChIInChI=1S/C23H38F2O6/c1-3-4-12-22(24,25)23(30-14-15-31-23)13-11-18-17(19(26)16-20(18)27)9-7-5-6-8-10-21(28)29-2/h5,7,17-20,26-27H,3-4,6,8-16H2,1-2H3/b7-5-/t17?,18-,19+,20-/m1/s1
InChIKeyHKEMBRSDAPDDTP-GRJLLZPBSA-N
XLogP3.98
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(2R,3R,5S)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(2R,3R,5S)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(2R,3R,5S)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 59071374) is methyl (Z)-7-[(2R,3R,5S)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(2R,3R,5S)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(2R,3R,5S)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is CCCCC(F)(F)C1(CC[C@@H]2C(C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]2O)OCCO1.
What is the InChIKey of methyl (Z)-7-[(2R,3R,5S)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The InChIKey is HKEMBRSDAPDDTP-GRJLLZPBSA-N. The full InChI is InChI=1S/C23H38F2O6/c1-3-4-12-22(24,25)23(30-14-15-31-23)13-11-18-17(19(26)16-20(18)27)9-7-5-6-8-10-21(28)29-2/h5,7,17-20,26-27H,3-4,6,8-16H2,1-2H3/b7-5-/t17?,18-,19+,20-/m1/s1.
What are the key properties of methyl (Z)-7-[(2R,3R,5S)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
methyl (Z)-7-[(2R,3R,5S)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 448.55 g/mol, XLogP of 3.98, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(2R,3R,5S)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 59071374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).