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

C25H36O7 — CID 90674147

IUPACmethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(phenoxymethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CCC2(COc3ccccc3)OCCO2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C25H36O7/c1-29-24(28)12-8-3-2-7-11-20-21(23(27)17-22(20)26)13-14-25(31-15-16-32-25)18-30-19-9-5-4-6-10-19/h2,4-7,9-10,20-23,26-27H,3,8,11-18H2,1H3/b7-2-/t20-,21-,22+,23-/m1/s1
InChIKeyKXVSITQINMBIJC-FUGMMIETSA-N
MW448.56 g/mol
LogP3.24
Rot. Bonds12

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

methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(phenoxymethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate (PubChem CID 90674147) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(phenoxymethyl)-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-(phenoxymethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate
PubChem CID90674147
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(phenoxymethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CCC2(COc3ccccc3)OCCO2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C25H36O7/c1-29-24(28)12-8-3-2-7-11-20-21(23(27)17-22(20)26)13-14-25(31-15-16-32-25)18-30-19-9-5-4-6-10-19/h2,4-7,9-10,20-23,26-27H,3,8,11-18H2,1H3/b7-2-/t20-,21-,22+,23-/m1/s1
InChIKeyKXVSITQINMBIJC-FUGMMIETSA-N
XLogP3.24
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-[2-(phenoxymethyl)-1,3-dioxolan-2-yl]ethyl]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-[2-[2-(phenoxymethyl)-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-(phenoxymethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate (CID 90674147) is methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(phenoxymethyl)-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-(phenoxymethyl)-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-(phenoxymethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@@H]1[C@@H](CCC2(COc3ccccc3)OCCO2)[C@H](O)C[C@@H]1O.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(phenoxymethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate?
The InChIKey is KXVSITQINMBIJC-FUGMMIETSA-N. The full InChI is InChI=1S/C25H36O7/c1-29-24(28)12-8-3-2-7-11-20-21(23(27)17-22(20)26)13-14-25(31-15-16-32-25)18-30-19-9-5-4-6-10-19/h2,4-7,9-10,20-23,26-27H,3,8,11-18H2,1H3/b7-2-/t20-,21-,22+,23-/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(phenoxymethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(phenoxymethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate has a molecular weight of 448.56 g/mol, XLogP of 3.24, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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-(phenoxymethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 90674147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).