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

C26H35NO6 — CID 58773491

IUPACtert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@@H]2C[C@H](OCc3ccccc3)O[C@@]21C
InChIInChI=1S/C26H35NO6/c1-24(2,3)33-23(30)26(21(28)18-13-9-6-10-14-18)25(4)19(22(29)27-26)15-20(32-25)31-16-17-11-7-5-8-12-17/h5,7-9,11-13,18-21,28H,6,10,14-16H2,1-4H3,(H,27,29)/t18-,19+,20-,21+,25+,26+/m1/s1
InChIKeyICDLWBLZNLDXIQ-TWDMHQPGSA-N
MW457.57 g/mol
LogP3.25
Rot. Bonds6

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

tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate (PubChem CID 58773491) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
PubChem CID58773491
Molecular FormulaC26H35NO6
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Nametert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@@H]2C[C@H](OCc3ccccc3)O[C@@]21C
InChIInChI=1S/C26H35NO6/c1-24(2,3)33-23(30)26(21(28)18-13-9-6-10-14-18)25(4)19(22(29)27-26)15-20(32-25)31-16-17-11-7-5-8-12-17/h5,7-9,11-13,18-21,28H,6,10,14-16H2,1-4H3,(H,27,29)/t18-,19+,20-,21+,25+,26+/m1/s1
InChIKeyICDLWBLZNLDXIQ-TWDMHQPGSA-N
XLogP3.25
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate with MolForge

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Related Compounds

(1R,2S,4R,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 16724936
(2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 16724938
(3R,4R,5S,6S,8R)-3,4-dihydroxy-3-methyl-8-phenyl-6-propan-2-yl-7,9-dioxa-1-azaspiro[4.5]decan-2-one
CID 11493503
(3R,4S,5S,6S,8R)-4-hydroxy-3-methyl-8-phenyl-6-propan-2-yl-7,9-dioxa-1-azaspiro[4.5]decan-2-one
CID 11515026
dimethyl (3S,4R)-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2,2-dicarboxylate
CID 16081914
methyl (3aR,4R,6aR)-2,6-dioxo-4-phenyl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate
CID 102360712
methyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
CID 134941580
Benzyl 3,4-dihydroxy-4-methyl-2-(2-methylpropyl)-5-oxopyrrolidine-2-carboxylate
CID 139214875
methyl (3S,3aS,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate
CID 164686756
(3R,4S,5S,8R)-4-hydroxy-3-methyl-8-phenyl-6-propan-2-yl-7,9-dioxa-1-azaspiro[4.5]decan-2-one
CID 176425507
benzyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 58610455
tert-butyl (3R,3aR,6aS)-2,6-dioxo-3-(2-phenylmethoxyethyl)-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate
CID 58773475

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate?
The IUPAC name of tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate (CID 58773491) is tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate.
What is the SMILES notation for tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate?
The canonical SMILES for tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate is CC(C)(C)OC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@@H]2C[C@H](OCc3ccccc3)O[C@@]21C.
What is the InChIKey of tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate?
The InChIKey is ICDLWBLZNLDXIQ-TWDMHQPGSA-N. The full InChI is InChI=1S/C26H35NO6/c1-24(2,3)33-23(30)26(21(28)18-13-9-6-10-14-18)25(4)19(22(29)27-26)15-20(32-25)31-16-17-11-7-5-8-12-17/h5,7-9,11-13,18-21,28H,6,10,14-16H2,1-4H3,(H,27,29)/t18-,19+,20-,21+,25+,26+/m1/s1.
What are the key properties of tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate?
tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate is sourced from PubChem (CID 58773491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).