(4R)-4-[[(1S,4aR,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxyamino]-5-oxopentanoic acid

C15H23NO5 — CID 58636146

IUPAC(4R)-4-[[(1S,4aR,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxyamino]-5-oxopentanoic acid
SMILESCC1=CO[C@@H](ON[C@@H](C=O)CCC(=O)O)[C@H]2C(C)CC[C@@H]12
InChIInChI=1S/C15H23NO5/c1-9-3-5-12-10(2)8-20-15(14(9)12)21-16-11(7-17)4-6-13(18)19/h7-9,11-12,14-16H,3-6H2,1-2H3,(H,18,19)/t9?,11-,12+,14+,15+/m1/s1
InChIKeyOROXUFDXPCEXAR-SYRVVXJTSA-N
MW297.35 g/mol
LogP1.86
Rot. Bonds7

About (4R)-4-[[(1S,4aR,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxyamino]-5-oxopentanoic acid

(4R)-4-[[(1S,4aR,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxyamino]-5-oxopentanoic acid (PubChem CID 58636146) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is (4R)-4-[[(1S,4aR,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxyamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(1S,4aR,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxyamino]-5-oxopentanoic acid
PubChem CID58636146
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name(4R)-4-[[(1S,4aR,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxyamino]-5-oxopentanoic acid
SMILESCC1=CO[C@@H](ON[C@@H](C=O)CCC(=O)O)[C@H]2C(C)CC[C@@H]12
InChIInChI=1S/C15H23NO5/c1-9-3-5-12-10(2)8-20-15(14(9)12)21-16-11(7-17)4-6-13(18)19/h7-9,11-12,14-16H,3-6H2,1-2H3,(H,18,19)/t9?,11-,12+,14+,15+/m1/s1
InChIKeyOROXUFDXPCEXAR-SYRVVXJTSA-N
XLogP1.86
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R)-4-[[(1S,4aR,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxyamino]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-4-(methoxyamino)-5-oxopentanoic acid
CID 118398676
(1S,4aS,7R,7aR)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
CID 130755197
methyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 20652225
(4S)-4-acetamido-5-oxopentanoic acid
CID 57465512
(4S)-4-(carboxymethylamino)-5-oxopentanoic acid
CID 177256795
(4S)-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 22885522
14-[(4-carboxy-1-oxobutan-2-yl)amino]tetradecanoic acid
CID 145026904
(4S)-4-[[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4-methylpyran-2-yl]oxyamino]-5-oxopentanoic acid
CID 123713131
5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 18711702
5-oxo-4-[(2-sulfanylacetyl)amino]pentanoic acid
CID 172694165
4-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-oxopentanoic acid
CID 89250867
4-methyl-5-[(3-methyloxan-4-yl)carbamoylamino]pentanoic acid
CID 114241256

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(1S,4aR,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxyamino]-5-oxopentanoic acid?
The IUPAC name of (4R)-4-[[(1S,4aR,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxyamino]-5-oxopentanoic acid (CID 58636146) is (4R)-4-[[(1S,4aR,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxyamino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-[[(1S,4aR,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxyamino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-[[(1S,4aR,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxyamino]-5-oxopentanoic acid is CC1=CO[C@@H](ON[C@@H](C=O)CCC(=O)O)[C@H]2C(C)CC[C@@H]12.
What is the InChIKey of (4R)-4-[[(1S,4aR,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxyamino]-5-oxopentanoic acid?
The InChIKey is OROXUFDXPCEXAR-SYRVVXJTSA-N. The full InChI is InChI=1S/C15H23NO5/c1-9-3-5-12-10(2)8-20-15(14(9)12)21-16-11(7-17)4-6-13(18)19/h7-9,11-12,14-16H,3-6H2,1-2H3,(H,18,19)/t9?,11-,12+,14+,15+/m1/s1.
What are the key properties of (4R)-4-[[(1S,4aR,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxyamino]-5-oxopentanoic acid?
(4R)-4-[[(1S,4aR,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxyamino]-5-oxopentanoic acid has a molecular weight of 297.35 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(1S,4aR,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxyamino]-5-oxopentanoic acid is sourced from PubChem (CID 58636146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).