7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate

C20H35O5- — CID 35022418

IUPAC7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate
SMILESCCCCCC(=O)CC[C@@H]1[C@@H](CCCCCCC(=O)[O-])[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-19,22-23H,2-14H2,1H3,(H,24,25)/p-1/t16-,17-,18+,19-/m1/s1
InChIKeyFVPKMMQYALWZHV-AKHDSKFASA-M
MW355.50 g/mol
LogP2.36
Rot. Bonds14

About 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate (PubChem CID 35022418) has the molecular formula C20H35O5- and a molecular weight of 355.50 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate
PubChem CID35022418
Molecular FormulaC20H35O5-
Molecular Weight355.50 g/mol
Exact Mass355.25
IUPAC Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate
SMILESCCCCCC(=O)CC[C@@H]1[C@@H](CCCCCCC(=O)[O-])[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-19,22-23H,2-14H2,1H3,(H,24,25)/p-1/t16-,17-,18+,19-/m1/s1
InChIKeyFVPKMMQYALWZHV-AKHDSKFASA-M
XLogP2.36
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate?
The IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate (CID 35022418) is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate?
The canonical SMILES for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate is CCCCCC(=O)CC[C@@H]1[C@@H](CCCCCCC(=O)[O-])[C@@H](O)C[C@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate?
The InChIKey is FVPKMMQYALWZHV-AKHDSKFASA-M. The full InChI is InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-19,22-23H,2-14H2,1H3,(H,24,25)/p-1/t16-,17-,18+,19-/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate?
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate has a molecular weight of 355.50 g/mol, XLogP of 2.36, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate is sourced from PubChem (CID 35022418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).