7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-formylcyclopentyl]heptanoic acid

C17H26O7 — CID 22817109

IUPAC7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-formylcyclopentyl]heptanoic acid
SMILESCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H](C=O)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C17H26O7/c1-11(19)23-15-9-16(24-12(2)20)14(10-18)13(15)7-5-3-4-6-8-17(21)22/h10,13-16H,3-9H2,1-2H3,(H,21,22)/t13-,14-,15+,16-/m1/s1
InChIKeyUSJDNPFAUKFGDF-LVQVYYBASA-N
MW342.39 g/mol
LogP2.11
Rot. Bonds10

About 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-formylcyclopentyl]heptanoic acid

7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-formylcyclopentyl]heptanoic acid (PubChem CID 22817109) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-formylcyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-formylcyclopentyl]heptanoic acid
PubChem CID22817109
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-formylcyclopentyl]heptanoic acid
SMILESCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H](C=O)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C17H26O7/c1-11(19)23-15-9-16(24-12(2)20)14(10-18)13(15)7-5-3-4-6-8-17(21)22/h10,13-16H,3-9H2,1-2H3,(H,21,22)/t13-,14-,15+,16-/m1/s1
InChIKeyUSJDNPFAUKFGDF-LVQVYYBASA-N
XLogP2.11
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-formylcyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-formylcyclopentyl]heptanoic acid (CID 22817109) is 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-formylcyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-formylcyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-formylcyclopentyl]heptanoic acid is CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H](C=O)[C@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-formylcyclopentyl]heptanoic acid?
The InChIKey is USJDNPFAUKFGDF-LVQVYYBASA-N. The full InChI is InChI=1S/C17H26O7/c1-11(19)23-15-9-16(24-12(2)20)14(10-18)13(15)7-5-3-4-6-8-17(21)22/h10,13-16H,3-9H2,1-2H3,(H,21,22)/t13-,14-,15+,16-/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-formylcyclopentyl]heptanoic acid?
7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-formylcyclopentyl]heptanoic acid has a molecular weight of 342.39 g/mol, XLogP of 2.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-formylcyclopentyl]heptanoic acid is sourced from PubChem (CID 22817109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).