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

C24H40O6 — CID 90674142

IUPACmethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxan-2-yl)ethenyl]cyclopentyl]hept-5-enoate
SMILESCCCCCC1(/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]2O)OCCCO1
InChIInChI=1S/C24H40O6/c1-3-4-9-14-24(29-16-10-17-30-24)15-13-20-19(21(25)18-22(20)26)11-7-5-6-8-12-23(27)28-2/h5,7,13,15,19-22,25-26H,3-4,6,8-12,14,16-18H2,1-2H3/b7-5-,15-13+/t19-,20-,21+,22-/m1/s1
InChIKeyLXMUKVBYKRANAZ-LGXYEVNDSA-N
MW424.58 g/mol
LogP3.90
Rot. Bonds12

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

methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxan-2-yl)ethenyl]cyclopentyl]hept-5-enoate (PubChem CID 90674142) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxan-2-yl)ethenyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxan-2-yl)ethenyl]cyclopentyl]hept-5-enoate
PubChem CID90674142
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxan-2-yl)ethenyl]cyclopentyl]hept-5-enoate
SMILESCCCCCC1(/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]2O)OCCCO1
InChIInChI=1S/C24H40O6/c1-3-4-9-14-24(29-16-10-17-30-24)15-13-20-19(21(25)18-22(20)26)11-7-5-6-8-12-23(27)28-2/h5,7,13,15,19-22,25-26H,3-4,6,8-12,14,16-18H2,1-2H3/b7-5-,15-13+/t19-,20-,21+,22-/m1/s1
InChIKeyLXMUKVBYKRANAZ-LGXYEVNDSA-N
XLogP3.90
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 53.90
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)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxan-2-yl)ethenyl]cyclopentyl]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)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxan-2-yl)ethenyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxan-2-yl)ethenyl]cyclopentyl]hept-5-enoate (CID 90674142) is methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxan-2-yl)ethenyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxan-2-yl)ethenyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxan-2-yl)ethenyl]cyclopentyl]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)OCCCO1.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxan-2-yl)ethenyl]cyclopentyl]hept-5-enoate?
The InChIKey is LXMUKVBYKRANAZ-LGXYEVNDSA-N. The full InChI is InChI=1S/C24H40O6/c1-3-4-9-14-24(29-16-10-17-30-24)15-13-20-19(21(25)18-22(20)26)11-7-5-6-8-12-23(27)28-2/h5,7,13,15,19-22,25-26H,3-4,6,8-12,14,16-18H2,1-2H3/b7-5-,15-13+/t19-,20-,21+,22-/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxan-2-yl)ethenyl]cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxan-2-yl)ethenyl]cyclopentyl]hept-5-enoate has a molecular weight of 424.58 g/mol, XLogP of 3.90, 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)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxan-2-yl)ethenyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 90674142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).