cis-(1R,3R)-1-(2-ethoxy-2-oxoethyl)-5-(3-hydroxy-3-methyloct-1-enyl)-2-oxocyclopentane-1,3-dicarboxylic acid

C20H30O8 — CID 70601405

IUPACcis-(1R,3R)-1-(2-ethoxy-2-oxoethyl)-5-(3-hydroxy-3-methyloct-1-enyl)-2-oxocyclopentane-1,3-dicarboxylic acid
SMILESCCCCCC(C)(O)C=CC1C[C@@H](C(=O)O)C(=O)[C@]1(CC(=O)OCC)C(=O)O
InChIInChI=1S/C20H30O8/c1-4-6-7-9-19(3,27)10-8-13-11-14(17(23)24)16(22)20(13,18(25)26)12-15(21)28-5-2/h8,10,13-14,27H,4-7,9,11-12H2,1-3H3,(H,23,24)(H,25,26)/t13?,14-,19?,20-/m1/s1
InChIKeyKNAQFQAHLRUAHJ-BANHHRGYSA-N
MW398.45 g/mol
LogP2.19
Rot. Bonds11

About cis-(1R,3R)-1-(2-ethoxy-2-oxoethyl)-5-(3-hydroxy-3-methyloct-1-enyl)-2-oxocyclopentane-1,3-dicarboxylic acid

cis-(1R,3R)-1-(2-ethoxy-2-oxoethyl)-5-(3-hydroxy-3-methyloct-1-enyl)-2-oxocyclopentane-1,3-dicarboxylic acid (PubChem CID 70601405) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is cis-(1R,3R)-1-(2-ethoxy-2-oxoethyl)-5-(3-hydroxy-3-methyloct-1-enyl)-2-oxocyclopentane-1,3-dicarboxylic acid.

Molecular Properties

Compound Namecis-(1R,3R)-1-(2-ethoxy-2-oxoethyl)-5-(3-hydroxy-3-methyloct-1-enyl)-2-oxocyclopentane-1,3-dicarboxylic acid
PubChem CID70601405
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Namecis-(1R,3R)-1-(2-ethoxy-2-oxoethyl)-5-(3-hydroxy-3-methyloct-1-enyl)-2-oxocyclopentane-1,3-dicarboxylic acid
SMILESCCCCCC(C)(O)C=CC1C[C@@H](C(=O)O)C(=O)[C@]1(CC(=O)OCC)C(=O)O
InChIInChI=1S/C20H30O8/c1-4-6-7-9-19(3,27)10-8-13-11-14(17(23)24)16(22)20(13,18(25)26)12-15(21)28-5-2/h8,10,13-14,27H,4-7,9,11-12H2,1-3H3,(H,23,24)(H,25,26)/t13?,14-,19?,20-/m1/s1
InChIKeyKNAQFQAHLRUAHJ-BANHHRGYSA-N
XLogP2.19
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[5-[(1E,3E,5Z,7E)-9-hydroxy-9-methyltetradeca-1,3,5,7-tetraenyl]-2-oxo-1,3-dioxolan-4-yl]butanoate
CID 145011369
cis-(1R,2R)-2-[(Z)-4-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]but-2-enyl]cyclopropane-1-carboxylic acid
CID 70573692
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol
CID 88670105
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815
(E)-7-[(1S,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6435813
(E)-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 122176719
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(Z,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 124514550
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate
CID 70567181
(E)-5,8-dimethyldodec-6-ene-5,8-diol
CID 22223420
(E)-1-bromo-3-methyloct-1-en-3-ol
CID 13226796
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5283104
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5281075

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-1-(2-ethoxy-2-oxoethyl)-5-(3-hydroxy-3-methyloct-1-enyl)-2-oxocyclopentane-1,3-dicarboxylic acid?
The IUPAC name of cis-(1R,3R)-1-(2-ethoxy-2-oxoethyl)-5-(3-hydroxy-3-methyloct-1-enyl)-2-oxocyclopentane-1,3-dicarboxylic acid (CID 70601405) is cis-(1R,3R)-1-(2-ethoxy-2-oxoethyl)-5-(3-hydroxy-3-methyloct-1-enyl)-2-oxocyclopentane-1,3-dicarboxylic acid.
What is the SMILES notation for cis-(1R,3R)-1-(2-ethoxy-2-oxoethyl)-5-(3-hydroxy-3-methyloct-1-enyl)-2-oxocyclopentane-1,3-dicarboxylic acid?
The canonical SMILES for cis-(1R,3R)-1-(2-ethoxy-2-oxoethyl)-5-(3-hydroxy-3-methyloct-1-enyl)-2-oxocyclopentane-1,3-dicarboxylic acid is CCCCCC(C)(O)C=CC1C[C@@H](C(=O)O)C(=O)[C@]1(CC(=O)OCC)C(=O)O.
What is the InChIKey of cis-(1R,3R)-1-(2-ethoxy-2-oxoethyl)-5-(3-hydroxy-3-methyloct-1-enyl)-2-oxocyclopentane-1,3-dicarboxylic acid?
The InChIKey is KNAQFQAHLRUAHJ-BANHHRGYSA-N. The full InChI is InChI=1S/C20H30O8/c1-4-6-7-9-19(3,27)10-8-13-11-14(17(23)24)16(22)20(13,18(25)26)12-15(21)28-5-2/h8,10,13-14,27H,4-7,9,11-12H2,1-3H3,(H,23,24)(H,25,26)/t13?,14-,19?,20-/m1/s1.
What are the key properties of cis-(1R,3R)-1-(2-ethoxy-2-oxoethyl)-5-(3-hydroxy-3-methyloct-1-enyl)-2-oxocyclopentane-1,3-dicarboxylic acid?
cis-(1R,3R)-1-(2-ethoxy-2-oxoethyl)-5-(3-hydroxy-3-methyloct-1-enyl)-2-oxocyclopentane-1,3-dicarboxylic acid has a molecular weight of 398.45 g/mol, XLogP of 2.19, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-1-(2-ethoxy-2-oxoethyl)-5-(3-hydroxy-3-methyloct-1-enyl)-2-oxocyclopentane-1,3-dicarboxylic acid is sourced from PubChem (CID 70601405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).