methyl (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-carboxylate

C16H23NO5 — CID 11301327

IUPACmethyl (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-carboxylate
SMILESCOC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@@H]2CCO[C@@]21C
InChIInChI=1S/C16H23NO5/c1-15-11(8-9-22-15)13(19)17-16(15,14(20)21-2)12(18)10-6-4-3-5-7-10/h4,6,10-12,18H,3,5,7-9H2,1-2H3,(H,17,19)/t10-,11+,12+,15+,16+/m1/s1
InChIKeyWDIRUGQHYYJBHM-BFPXCNAZSA-N
MW309.36 g/mol
LogP0.54
Rot. Bonds3

About methyl (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-carboxylate

methyl (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-carboxylate (PubChem CID 11301327) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl (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-carboxylate.

Molecular Properties

Compound Namemethyl (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-carboxylate
PubChem CID11301327
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namemethyl (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-carboxylate
SMILESCOC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@@H]2CCO[C@@]21C
InChIInChI=1S/C16H23NO5/c1-15-11(8-9-22-15)13(19)17-16(15,14(20)21-2)12(18)10-6-4-3-5-7-10/h4,6,10-12,18H,3,5,7-9H2,1-2H3,(H,17,19)/t10-,11+,12+,15+,16+/m1/s1
InChIKeyWDIRUGQHYYJBHM-BFPXCNAZSA-N
XLogP0.54
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (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-carboxylate?
The IUPAC name of methyl (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-carboxylate (CID 11301327) is methyl (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-carboxylate.
What is the SMILES notation for methyl (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-carboxylate?
The canonical SMILES for methyl (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-carboxylate is COC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@@H]2CCO[C@@]21C.
What is the InChIKey of methyl (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-carboxylate?
The InChIKey is WDIRUGQHYYJBHM-BFPXCNAZSA-N. The full InChI is InChI=1S/C16H23NO5/c1-15-11(8-9-22-15)13(19)17-16(15,14(20)21-2)12(18)10-6-4-3-5-7-10/h4,6,10-12,18H,3,5,7-9H2,1-2H3,(H,17,19)/t10-,11+,12+,15+,16+/m1/s1.
What are the key properties of methyl (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-carboxylate?
methyl (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-carboxylate has a molecular weight of 309.36 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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-carboxylate is sourced from PubChem (CID 11301327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).