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

C23H38O6 — CID 90674141

IUPACmethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxolan-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)OCCO1
InChIInChI=1S/C23H38O6/c1-3-4-9-13-23(28-15-16-29-23)14-12-19-18(20(24)17-21(19)25)10-7-5-6-8-11-22(26)27-2/h5,7,12,14,18-21,24-25H,3-4,6,8-11,13,15-17H2,1-2H3/b7-5-,14-12+/t18-,19-,20+,21-/m1/s1
InChIKeyLHWGYEFMSTYDKY-LCNNQNNXSA-N
MW410.55 g/mol
LogP3.51
Rot. Bonds12

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

methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]cyclopentyl]hept-5-enoate (PubChem CID 90674141) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxolan-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-dioxolan-2-yl)ethenyl]cyclopentyl]hept-5-enoate
PubChem CID90674141
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxolan-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)OCCO1
InChIInChI=1S/C23H38O6/c1-3-4-9-13-23(28-15-16-29-23)14-12-19-18(20(24)17-21(19)25)10-7-5-6-8-11-22(26)27-2/h5,7,12,14,18-21,24-25H,3-4,6,8-11,13,15-17H2,1-2H3/b7-5-,14-12+/t18-,19-,20+,21-/m1/s1
InChIKeyLHWGYEFMSTYDKY-LCNNQNNXSA-N
XLogP3.51
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.51
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-dioxolan-2-yl)ethenyl]cyclopentyl]hept-5-enoate with MolForge

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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-dioxolan-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-dioxolan-2-yl)ethenyl]cyclopentyl]hept-5-enoate (CID 90674141) is methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxolan-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-dioxolan-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-dioxolan-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)OCCO1.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]cyclopentyl]hept-5-enoate?
The InChIKey is LHWGYEFMSTYDKY-LCNNQNNXSA-N. The full InChI is InChI=1S/C23H38O6/c1-3-4-9-13-23(28-15-16-29-23)14-12-19-18(20(24)17-21(19)25)10-7-5-6-8-11-22(26)27-2/h5,7,12,14,18-21,24-25H,3-4,6,8-11,13,15-17H2,1-2H3/b7-5-,14-12+/t18-,19-,20+,21-/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-dioxolan-2-yl)ethenyl]cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]cyclopentyl]hept-5-enoate has a molecular weight of 410.55 g/mol, XLogP of 3.51, 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-dioxolan-2-yl)ethenyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 90674141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).