methyl (Z)-8-[(2R,3R)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3-hydroxycyclopentyl]oct-6-enoate

C24H40F2O5 — CID 71056946

IUPACmethyl (Z)-8-[(2R,3R)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3-hydroxycyclopentyl]oct-6-enoate
SMILESCCCCC(F)(F)C1(CC[C@@H]2C(C/C=C\CCCCC(=O)OC)CC[C@H]2O)OCCO1
InChIInChI=1S/C24H40F2O5/c1-3-4-15-23(25,26)24(30-17-18-31-24)16-14-20-19(12-13-21(20)27)10-8-6-5-7-9-11-22(28)29-2/h6,8,19-21,27H,3-5,7,9-18H2,1-2H3/b8-6-/t19?,20-,21-/m1/s1
InChIKeyOELJTTLNQNQNTP-WONQRVFASA-N
MW446.58 g/mol
LogP5.40
Rot. Bonds14

About methyl (Z)-8-[(2R,3R)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3-hydroxycyclopentyl]oct-6-enoate

methyl (Z)-8-[(2R,3R)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3-hydroxycyclopentyl]oct-6-enoate (PubChem CID 71056946) has the molecular formula C24H40F2O5 and a molecular weight of 446.58 g/mol. Its IUPAC name is methyl (Z)-8-[(2R,3R)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3-hydroxycyclopentyl]oct-6-enoate.

Molecular Properties

Compound Namemethyl (Z)-8-[(2R,3R)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3-hydroxycyclopentyl]oct-6-enoate
PubChem CID71056946
Molecular FormulaC24H40F2O5
Molecular Weight446.58 g/mol
Exact Mass446.28
IUPAC Namemethyl (Z)-8-[(2R,3R)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3-hydroxycyclopentyl]oct-6-enoate
SMILESCCCCC(F)(F)C1(CC[C@@H]2C(C/C=C\CCCCC(=O)OC)CC[C@H]2O)OCCO1
InChIInChI=1S/C24H40F2O5/c1-3-4-15-23(25,26)24(30-17-18-31-24)16-14-20-19(12-13-21(20)27)10-8-6-5-7-9-11-22(28)29-2/h6,8,19-21,27H,3-5,7,9-18H2,1-2H3/b8-6-/t19?,20-,21-/m1/s1
InChIKeyOELJTTLNQNQNTP-WONQRVFASA-N
XLogP5.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-8-[(2R,3R)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3-hydroxycyclopentyl]oct-6-enoate?
The IUPAC name of methyl (Z)-8-[(2R,3R)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3-hydroxycyclopentyl]oct-6-enoate (CID 71056946) is methyl (Z)-8-[(2R,3R)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3-hydroxycyclopentyl]oct-6-enoate.
What is the SMILES notation for methyl (Z)-8-[(2R,3R)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3-hydroxycyclopentyl]oct-6-enoate?
The canonical SMILES for methyl (Z)-8-[(2R,3R)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3-hydroxycyclopentyl]oct-6-enoate is CCCCC(F)(F)C1(CC[C@@H]2C(C/C=C\CCCCC(=O)OC)CC[C@H]2O)OCCO1.
What is the InChIKey of methyl (Z)-8-[(2R,3R)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3-hydroxycyclopentyl]oct-6-enoate?
The InChIKey is OELJTTLNQNQNTP-WONQRVFASA-N. The full InChI is InChI=1S/C24H40F2O5/c1-3-4-15-23(25,26)24(30-17-18-31-24)16-14-20-19(12-13-21(20)27)10-8-6-5-7-9-11-22(28)29-2/h6,8,19-21,27H,3-5,7,9-18H2,1-2H3/b8-6-/t19?,20-,21-/m1/s1.
What are the key properties of methyl (Z)-8-[(2R,3R)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3-hydroxycyclopentyl]oct-6-enoate?
methyl (Z)-8-[(2R,3R)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3-hydroxycyclopentyl]oct-6-enoate has a molecular weight of 446.58 g/mol, XLogP of 5.40, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-8-[(2R,3R)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3-hydroxycyclopentyl]oct-6-enoate is sourced from PubChem (CID 71056946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).