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

C23H40O6 — CID 67518862

IUPACmethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
SMILESCCCCCC1(CC[C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]2O)OCCO1
InChIInChI=1S/C23H40O6/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/h5,7,18-21,24-25H,3-4,6,8-17H2,1-2H3/b7-5-/t18-,19-,20+,21-/m1/s1
InChIKeyZGLOTLAAZRZYOR-XGGDBSTCSA-N
MW412.57 g/mol
LogP3.74
Rot. Bonds13

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

methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate (PubChem CID 67518862) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
PubChem CID67518862
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
SMILESCCCCCC1(CC[C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]2O)OCCO1
InChIInChI=1S/C23H40O6/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/h5,7,18-21,24-25H,3-4,6,8-17H2,1-2H3/b7-5-/t18-,19-,20+,21-/m1/s1
InChIKeyZGLOTLAAZRZYOR-XGGDBSTCSA-N
XLogP3.74
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.74
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,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate (CID 67518862) is methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate is CCCCCC1(CC[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-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?
The InChIKey is ZGLOTLAAZRZYOR-XGGDBSTCSA-N. The full InChI is InChI=1S/C23H40O6/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/h5,7,18-21,24-25H,3-4,6,8-17H2,1-2H3/b7-5-/t18-,19-,20+,21-/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate has a molecular weight of 412.57 g/mol, XLogP of 3.74, 13 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-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 67518862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).