8-[(1R,2R,3S,5R)-2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid

C16H26O7 — CID 3246853

IUPAC8-[(1R,2R,3S,5R)-2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid
SMILESO=C(O)CCCCC(=O)CC[C@@H]1[C@@H](CCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C16H26O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-14,18-19H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,13-,14+/m1/s1
InChIKeyIGRHJCFWWOQYQE-SYQHCUMBSA-N
MW330.38 g/mol
LogP1.20
Rot. Bonds11

About 8-[(1R,2R,3S,5R)-2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid

8-[(1R,2R,3S,5R)-2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid (PubChem CID 3246853) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is 8-[(1R,2R,3S,5R)-2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid.

Molecular Properties

Compound Name8-[(1R,2R,3S,5R)-2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid
PubChem CID3246853
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name8-[(1R,2R,3S,5R)-2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid
SMILESO=C(O)CCCCC(=O)CC[C@@H]1[C@@H](CCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C16H26O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-14,18-19H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,13-,14+/m1/s1
InChIKeyIGRHJCFWWOQYQE-SYQHCUMBSA-N
XLogP1.20
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.20
H-Bond Donors ≤ 54
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 8-[(1R,2R,3S,5R)-2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid?
The IUPAC name of 8-[(1R,2R,3S,5R)-2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid (CID 3246853) is 8-[(1R,2R,3S,5R)-2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid.
What is the SMILES notation for 8-[(1R,2R,3S,5R)-2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid?
The canonical SMILES for 8-[(1R,2R,3S,5R)-2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid is O=C(O)CCCCC(=O)CC[C@@H]1[C@@H](CCC(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of 8-[(1R,2R,3S,5R)-2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid?
The InChIKey is IGRHJCFWWOQYQE-SYQHCUMBSA-N. The full InChI is InChI=1S/C16H26O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-14,18-19H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,13-,14+/m1/s1.
What are the key properties of 8-[(1R,2R,3S,5R)-2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid?
8-[(1R,2R,3S,5R)-2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid has a molecular weight of 330.38 g/mol, XLogP of 1.20, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R,2R,3S,5R)-2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid is sourced from PubChem (CID 3246853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).