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

C25H42F2O6 — CID 59115993

IUPACmethyl (Z)-7-[(1R)-2-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCCCCCCC(F)(F)C1(CCC2C(O)CC(O)[C@@H]2C/C=C\CCCC(=O)OC)OCCO1
InChIInChI=1S/C25H42F2O6/c1-3-4-5-10-14-24(26,27)25(32-16-17-33-25)15-13-20-19(21(28)18-22(20)29)11-8-6-7-9-12-23(30)31-2/h6,8,19-22,28-29H,3-5,7,9-18H2,1-2H3/b8-6-/t19-,20?,21?,22?/m1/s1
InChIKeySJQNOYGQAGDDDH-PBALJWNZSA-N
MW476.60 g/mol
LogP4.76
Rot. Bonds15

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

methyl (Z)-7-[(1R)-2-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 59115993) has the molecular formula C25H42F2O6 and a molecular weight of 476.60 g/mol. Its IUPAC name is methyl (Z)-7-[(1R)-2-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R)-2-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
PubChem CID59115993
Molecular FormulaC25H42F2O6
Molecular Weight476.60 g/mol
Exact Mass476.29
IUPAC Namemethyl (Z)-7-[(1R)-2-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCCCCCCC(F)(F)C1(CCC2C(O)CC(O)[C@@H]2C/C=C\CCCC(=O)OC)OCCO1
InChIInChI=1S/C25H42F2O6/c1-3-4-5-10-14-24(26,27)25(32-16-17-33-25)15-13-20-19(21(28)18-22(20)29)11-8-6-7-9-12-23(30)31-2/h6,8,19-22,28-29H,3-5,7,9-18H2,1-2H3/b8-6-/t19-,20?,21?,22?/m1/s1
InChIKeySJQNOYGQAGDDDH-PBALJWNZSA-N
XLogP4.76
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.76
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R)-2-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R)-2-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 59115993) is methyl (Z)-7-[(1R)-2-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R)-2-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R)-2-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is CCCCCCC(F)(F)C1(CCC2C(O)CC(O)[C@@H]2C/C=C\CCCC(=O)OC)OCCO1.
What is the InChIKey of methyl (Z)-7-[(1R)-2-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The InChIKey is SJQNOYGQAGDDDH-PBALJWNZSA-N. The full InChI is InChI=1S/C25H42F2O6/c1-3-4-5-10-14-24(26,27)25(32-16-17-33-25)15-13-20-19(21(28)18-22(20)29)11-8-6-7-9-12-23(30)31-2/h6,8,19-22,28-29H,3-5,7,9-18H2,1-2H3/b8-6-/t19-,20?,21?,22?/m1/s1.
What are the key properties of methyl (Z)-7-[(1R)-2-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R)-2-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 476.60 g/mol, XLogP of 4.76, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R)-2-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 59115993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).