(3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylic acid

C15H21NO5 — CID 6540282

IUPAC(3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylic acid
SMILESC[C@]12OCC[C@H]1C(=O)N[C@]2(C(=O)O)[C@@H](O)[C@@H]1C=CCCC1
InChIInChI=1S/C15H21NO5/c1-14-10(7-8-21-14)12(18)16-15(14,13(19)20)11(17)9-5-3-2-4-6-9/h3,5,9-11,17H,2,4,6-8H2,1H3,(H,16,18)(H,19,20)/t9-,10+,11+,14+,15+/m1/s1
InChIKeyREWYSMLRCUKKHB-SHTIJGAHSA-N
MW295.34 g/mol
LogP0.45
Rot. Bonds3

About (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylic acid

(3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylic acid (PubChem CID 6540282) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylic acid.

Molecular Properties

Compound Name(3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylic acid
PubChem CID6540282
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name(3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylic acid
SMILESC[C@]12OCC[C@H]1C(=O)N[C@]2(C(=O)O)[C@@H](O)[C@@H]1C=CCCC1
InChIInChI=1S/C15H21NO5/c1-14-10(7-8-21-14)12(18)16-15(14,13(19)20)11(17)9-5-3-2-4-6-9/h3,5,9-11,17H,2,4,6-8H2,1H3,(H,16,18)(H,19,20)/t9-,10+,11+,14+,15+/m1/s1
InChIKeyREWYSMLRCUKKHB-SHTIJGAHSA-N
XLogP0.45
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylic acid?
The IUPAC name of (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylic acid (CID 6540282) is (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylic acid.
What is the SMILES notation for (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylic acid?
The canonical SMILES for (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylic acid is C[C@]12OCC[C@H]1C(=O)N[C@]2(C(=O)O)[C@@H](O)[C@@H]1C=CCCC1.
What is the InChIKey of (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylic acid?
The InChIKey is REWYSMLRCUKKHB-SHTIJGAHSA-N. The full InChI is InChI=1S/C15H21NO5/c1-14-10(7-8-21-14)12(18)16-15(14,13(19)20)11(17)9-5-3-2-4-6-9/h3,5,9-11,17H,2,4,6-8H2,1H3,(H,16,18)(H,19,20)/t9-,10+,11+,14+,15+/m1/s1.
What are the key properties of (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylic acid?
(3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylic acid is sourced from PubChem (CID 6540282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).