methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-4-oxoheptanoate

C21H34O6 — CID 18642504

IUPACmethyl 2,2-dihydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-4-oxoheptanoate
SMILESCCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCC(=O)CC(O)(O)C(=O)OC
InChIInChI=1S/C21H34O6/c1-3-4-5-6-7-8-10-16-13-14-19(23)18(16)12-9-11-17(22)15-21(25,26)20(24)27-2/h8,10,16,18,25-26H,3-7,9,11-15H2,1-2H3/b10-8+/t16-,18+/m0/s1
InChIKeyGRMHSWGOVAISMF-IDNNPUCFSA-N
MW382.50 g/mol
LogP3.09
Rot. Bonds13

About methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-4-oxoheptanoate

methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-4-oxoheptanoate (PubChem CID 18642504) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-4-oxoheptanoate.

Molecular Properties

Compound Namemethyl 2,2-dihydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-4-oxoheptanoate
PubChem CID18642504
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Namemethyl 2,2-dihydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-4-oxoheptanoate
SMILESCCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCC(=O)CC(O)(O)C(=O)OC
InChIInChI=1S/C21H34O6/c1-3-4-5-6-7-8-10-16-13-14-19(23)18(16)12-9-11-17(22)15-21(25,26)20(24)27-2/h8,10,16,18,25-26H,3-7,9,11-15H2,1-2H3/b10-8+/t16-,18+/m0/s1
InChIKeyGRMHSWGOVAISMF-IDNNPUCFSA-N
XLogP3.09
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-4-oxoheptanoate?
The IUPAC name of methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-4-oxoheptanoate (CID 18642504) is methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-4-oxoheptanoate.
What is the SMILES notation for methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-4-oxoheptanoate?
The canonical SMILES for methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-4-oxoheptanoate is CCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCC(=O)CC(O)(O)C(=O)OC.
What is the InChIKey of methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-4-oxoheptanoate?
The InChIKey is GRMHSWGOVAISMF-IDNNPUCFSA-N. The full InChI is InChI=1S/C21H34O6/c1-3-4-5-6-7-8-10-16-13-14-19(23)18(16)12-9-11-17(22)15-21(25,26)20(24)27-2/h8,10,16,18,25-26H,3-7,9,11-15H2,1-2H3/b10-8+/t16-,18+/m0/s1.
What are the key properties of methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-4-oxoheptanoate?
methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-4-oxoheptanoate has a molecular weight of 382.50 g/mol, XLogP of 3.09, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-4-oxoheptanoate is sourced from PubChem (CID 18642504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).