8-[(1R,2R,3S,5R)-2-(2-carboxy-2-oxoethyl)-3,5-dihydroxycyclopentyl]octanoic acid

C16H26O7 — CID 123297502

IUPAC8-[(1R,2R,3S,5R)-2-(2-carboxy-2-oxoethyl)-3,5-dihydroxycyclopentyl]octanoic acid
SMILESO=C(O)CCCCCCC[C@@H]1[C@@H](CC(=O)C(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C16H26O7/c17-12-9-13(18)11(8-14(19)16(22)23)10(12)6-4-2-1-3-5-7-15(20)21/h10-13,17-18H,1-9H2,(H,20,21)(H,22,23)/t10-,11-,12-,13+/m1/s1
InChIKeyZKKZVNCSSLWKBY-LPWJVIDDSA-N
MW330.38 g/mol
LogP1.20
Rot. Bonds11

About 8-[(1R,2R,3S,5R)-2-(2-carboxy-2-oxoethyl)-3,5-dihydroxycyclopentyl]octanoic acid

8-[(1R,2R,3S,5R)-2-(2-carboxy-2-oxoethyl)-3,5-dihydroxycyclopentyl]octanoic acid (PubChem CID 123297502) 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-carboxy-2-oxoethyl)-3,5-dihydroxycyclopentyl]octanoic acid.

Molecular Properties

Compound Name8-[(1R,2R,3S,5R)-2-(2-carboxy-2-oxoethyl)-3,5-dihydroxycyclopentyl]octanoic acid
PubChem CID123297502
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name8-[(1R,2R,3S,5R)-2-(2-carboxy-2-oxoethyl)-3,5-dihydroxycyclopentyl]octanoic acid
SMILESO=C(O)CCCCCCC[C@@H]1[C@@H](CC(=O)C(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C16H26O7/c17-12-9-13(18)11(8-14(19)16(22)23)10(12)6-4-2-1-3-5-7-15(20)21/h10-13,17-18H,1-9H2,(H,20,21)(H,22,23)/t10-,11-,12-,13+/m1/s1
InChIKeyZKKZVNCSSLWKBY-LPWJVIDDSA-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'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-[3,5-dihydroxy-2-(2-hydroxyhexyl)cyclopentyl]hexanoic acid
CID 22985834
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(hydroxymethyl)cyclopentyl]heptanoic acid
CID 58378741
7-[(1R,2R,3S,5R)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoic acid
CID 35022329
7-[(1R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]cyclopentyl]heptanoic acid
CID 70853247
2-oxononadecanedioic acid
CID 19882771
2-oxotridecanedioic acid
CID 57104850
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoic acid
CID 5283118
7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 59922178
7-[2-hydroxy-5-(nitromethyl)cyclopentyl]heptanoic acid
CID 21403618
8-[2-hydroxy-5-(nitromethyl)cyclopentyl]octanoic acid
CID 21403706
13-[(2S,3S,5R,6R)-2,3,4,5,6-pentafluorocyclohexyl]tridecanoic acid
CID 177428778
7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 126625980

Frequently Asked Questions

What is the IUPAC name of 8-[(1R,2R,3S,5R)-2-(2-carboxy-2-oxoethyl)-3,5-dihydroxycyclopentyl]octanoic acid?
The IUPAC name of 8-[(1R,2R,3S,5R)-2-(2-carboxy-2-oxoethyl)-3,5-dihydroxycyclopentyl]octanoic acid (CID 123297502) is 8-[(1R,2R,3S,5R)-2-(2-carboxy-2-oxoethyl)-3,5-dihydroxycyclopentyl]octanoic acid.
What is the SMILES notation for 8-[(1R,2R,3S,5R)-2-(2-carboxy-2-oxoethyl)-3,5-dihydroxycyclopentyl]octanoic acid?
The canonical SMILES for 8-[(1R,2R,3S,5R)-2-(2-carboxy-2-oxoethyl)-3,5-dihydroxycyclopentyl]octanoic acid is O=C(O)CCCCCCC[C@@H]1[C@@H](CC(=O)C(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of 8-[(1R,2R,3S,5R)-2-(2-carboxy-2-oxoethyl)-3,5-dihydroxycyclopentyl]octanoic acid?
The InChIKey is ZKKZVNCSSLWKBY-LPWJVIDDSA-N. The full InChI is InChI=1S/C16H26O7/c17-12-9-13(18)11(8-14(19)16(22)23)10(12)6-4-2-1-3-5-7-15(20)21/h10-13,17-18H,1-9H2,(H,20,21)(H,22,23)/t10-,11-,12-,13+/m1/s1.
What are the key properties of 8-[(1R,2R,3S,5R)-2-(2-carboxy-2-oxoethyl)-3,5-dihydroxycyclopentyl]octanoic acid?
8-[(1R,2R,3S,5R)-2-(2-carboxy-2-oxoethyl)-3,5-dihydroxycyclopentyl]octanoic 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-carboxy-2-oxoethyl)-3,5-dihydroxycyclopentyl]octanoic acid is sourced from PubChem (CID 123297502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).