methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-(5,5-dimethyl-2-pentyl-1,3-dioxan-2-yl)ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

C26H44O6 — CID 90674143

IUPACmethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-(5,5-dimethyl-2-pentyl-1,3-dioxan-2-yl)ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCCCCCC1(/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]2O)OCC(C)(C)CO1
InChIInChI=1S/C26H44O6/c1-5-6-11-15-26(31-18-25(2,3)19-32-26)16-14-21-20(22(27)17-23(21)28)12-9-7-8-10-13-24(29)30-4/h7,9,14,16,20-23,27-28H,5-6,8,10-13,15,17-19H2,1-4H3/b9-7-,16-14+/t20-,21-,22+,23-/m1/s1
InChIKeyPFFGZVFFKLBWOZ-RBVBEGIZSA-N
MW452.63 g/mol
LogP4.54
Rot. Bonds12

About methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-(5,5-dimethyl-2-pentyl-1,3-dioxan-2-yl)ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-(5,5-dimethyl-2-pentyl-1,3-dioxan-2-yl)ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 90674143) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-(5,5-dimethyl-2-pentyl-1,3-dioxan-2-yl)ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-(5,5-dimethyl-2-pentyl-1,3-dioxan-2-yl)ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
PubChem CID90674143
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-(5,5-dimethyl-2-pentyl-1,3-dioxan-2-yl)ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCCCCCC1(/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]2O)OCC(C)(C)CO1
InChIInChI=1S/C26H44O6/c1-5-6-11-15-26(31-18-25(2,3)19-32-26)16-14-21-20(22(27)17-23(21)28)12-9-7-8-10-13-24(29)30-4/h7,9,14,16,20-23,27-28H,5-6,8,10-13,15,17-19H2,1-4H3/b9-7-,16-14+/t20-,21-,22+,23-/m1/s1
InChIKeyPFFGZVFFKLBWOZ-RBVBEGIZSA-N
XLogP4.54
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 54.54
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-[(1R,2R,3R,5S)-2-[(E)-2-(5,5-dimethyl-2-pentyl-1,3-dioxan-2-yl)ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-(5,5-dimethyl-2-pentyl-1,3-dioxan-2-yl)ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-(5,5-dimethyl-2-pentyl-1,3-dioxan-2-yl)ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 90674143) is methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-(5,5-dimethyl-2-pentyl-1,3-dioxan-2-yl)ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-(5,5-dimethyl-2-pentyl-1,3-dioxan-2-yl)ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-(5,5-dimethyl-2-pentyl-1,3-dioxan-2-yl)ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is CCCCCC1(/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]2O)OCC(C)(C)CO1.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-(5,5-dimethyl-2-pentyl-1,3-dioxan-2-yl)ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The InChIKey is PFFGZVFFKLBWOZ-RBVBEGIZSA-N. The full InChI is InChI=1S/C26H44O6/c1-5-6-11-15-26(31-18-25(2,3)19-32-26)16-14-21-20(22(27)17-23(21)28)12-9-7-8-10-13-24(29)30-4/h7,9,14,16,20-23,27-28H,5-6,8,10-13,15,17-19H2,1-4H3/b9-7-,16-14+/t20-,21-,22+,23-/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-(5,5-dimethyl-2-pentyl-1,3-dioxan-2-yl)ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-(5,5-dimethyl-2-pentyl-1,3-dioxan-2-yl)ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 452.63 g/mol, XLogP of 4.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-(5,5-dimethyl-2-pentyl-1,3-dioxan-2-yl)ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 90674143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).