5-O-tert-butyl 6-O-prop-2-enyl (2R,3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methoxy-6a-methyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-5,6-dicarboxylate

C24H35NO8 — CID 102260526

IUPAC5-O-tert-butyl 6-O-prop-2-enyl (2R,3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methoxy-6a-methyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-5,6-dicarboxylate
SMILESC=CCOC(=O)[C@]1([C@H](O)[C@@H]2C=CCCC2)N(C(=O)OC(C)(C)C)C(=O)[C@@H]2C[C@H](OC)O[C@@]21C
InChIInChI=1S/C24H35NO8/c1-7-13-31-20(28)24(18(26)15-11-9-8-10-12-15)23(5)16(14-17(30-6)32-23)19(27)25(24)21(29)33-22(2,3)4/h7,9,11,15-18,26H,1,8,10,12-14H2,2-6H3/t15-,16+,17-,18-,23+,24+/m1/s1
InChIKeyJDRRXCUUPVGVDR-MVFCUBCPSA-N
MW465.54 g/mol
LogP2.72
Rot. Bonds6

About 5-O-tert-butyl 6-O-prop-2-enyl (2R,3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methoxy-6a-methyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-5,6-dicarboxylate

5-O-tert-butyl 6-O-prop-2-enyl (2R,3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methoxy-6a-methyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-5,6-dicarboxylate (PubChem CID 102260526) has the molecular formula C24H35NO8 and a molecular weight of 465.54 g/mol. Its IUPAC name is 5-O-tert-butyl 6-O-prop-2-enyl (2R,3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methoxy-6a-methyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-5,6-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 6-O-prop-2-enyl (2R,3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methoxy-6a-methyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-5,6-dicarboxylate
PubChem CID102260526
Molecular FormulaC24H35NO8
Molecular Weight465.54 g/mol
Exact Mass465.24
IUPAC Name5-O-tert-butyl 6-O-prop-2-enyl (2R,3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methoxy-6a-methyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-5,6-dicarboxylate
SMILESC=CCOC(=O)[C@]1([C@H](O)[C@@H]2C=CCCC2)N(C(=O)OC(C)(C)C)C(=O)[C@@H]2C[C@H](OC)O[C@@]21C
InChIInChI=1S/C24H35NO8/c1-7-13-31-20(28)24(18(26)15-11-9-8-10-12-15)23(5)16(14-17(30-6)32-23)19(27)25(24)21(29)33-22(2,3)4/h7,9,11,15-18,26H,1,8,10,12-14H2,2-6H3/t15-,16+,17-,18-,23+,24+/m1/s1
InChIKeyJDRRXCUUPVGVDR-MVFCUBCPSA-N
XLogP2.72
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-O-tert-butyl 6-O-prop-2-enyl (2R,3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methoxy-6a-methyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-5,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 6-O-prop-2-enyl (2R,3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methoxy-6a-methyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-5,6-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 6-O-prop-2-enyl (2R,3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methoxy-6a-methyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-5,6-dicarboxylate (CID 102260526) is 5-O-tert-butyl 6-O-prop-2-enyl (2R,3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methoxy-6a-methyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-5,6-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 6-O-prop-2-enyl (2R,3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methoxy-6a-methyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-5,6-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 6-O-prop-2-enyl (2R,3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methoxy-6a-methyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-5,6-dicarboxylate is C=CCOC(=O)[C@]1([C@H](O)[C@@H]2C=CCCC2)N(C(=O)OC(C)(C)C)C(=O)[C@@H]2C[C@H](OC)O[C@@]21C.
What is the InChIKey of 5-O-tert-butyl 6-O-prop-2-enyl (2R,3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methoxy-6a-methyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-5,6-dicarboxylate?
The InChIKey is JDRRXCUUPVGVDR-MVFCUBCPSA-N. The full InChI is InChI=1S/C24H35NO8/c1-7-13-31-20(28)24(18(26)15-11-9-8-10-12-15)23(5)16(14-17(30-6)32-23)19(27)25(24)21(29)33-22(2,3)4/h7,9,11,15-18,26H,1,8,10,12-14H2,2-6H3/t15-,16+,17-,18-,23+,24+/m1/s1.
What are the key properties of 5-O-tert-butyl 6-O-prop-2-enyl (2R,3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methoxy-6a-methyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-5,6-dicarboxylate?
5-O-tert-butyl 6-O-prop-2-enyl (2R,3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methoxy-6a-methyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-5,6-dicarboxylate has a molecular weight of 465.54 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 6-O-prop-2-enyl (2R,3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methoxy-6a-methyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-5,6-dicarboxylate is sourced from PubChem (CID 102260526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).