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

C34H43NO7 — CID 58773541

IUPACtert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
SMILESCOc1ccc(CN2C(=O)[C@@H]3C[C@H](OCc4ccccc4)O[C@]3(C)[C@@]2(C(=O)OC(C)(C)C)[C@@H](O)[C@H]2C=CCCC2)cc1
InChIInChI=1S/C34H43NO7/c1-32(2,3)42-31(38)34(29(36)25-14-10-7-11-15-25)33(4)27(20-28(41-33)40-22-24-12-8-6-9-13-24)30(37)35(34)21-23-16-18-26(39-5)19-17-23/h6,8-10,12-14,16-19,25,27-29,36H,7,11,15,20-22H2,1-5H3/t25-,27-,28+,29-,33-,34-/m0/s1
InChIKeyHKOTWQMSEHSBCW-KXKTVLATSA-N
MW577.72 g/mol
LogP5.17
Rot. Bonds9

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

tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate (PubChem CID 58773541) has the molecular formula C34H43NO7 and a molecular weight of 577.72 g/mol. Its IUPAC name is tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
PubChem CID58773541
Molecular FormulaC34H43NO7
Molecular Weight577.72 g/mol
Exact Mass577.30
IUPAC Nametert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
SMILESCOc1ccc(CN2C(=O)[C@@H]3C[C@H](OCc4ccccc4)O[C@]3(C)[C@@]2(C(=O)OC(C)(C)C)[C@@H](O)[C@H]2C=CCCC2)cc1
InChIInChI=1S/C34H43NO7/c1-32(2,3)42-31(38)34(29(36)25-14-10-7-11-15-25)33(4)27(20-28(41-33)40-22-24-12-8-6-9-13-24)30(37)35(34)21-23-16-18-26(39-5)19-17-23/h6,8-10,12-14,16-19,25,27-29,36H,7,11,15,20-22H2,1-5H3/t25-,27-,28+,29-,33-,34-/m0/s1
InChIKeyHKOTWQMSEHSBCW-KXKTVLATSA-N
XLogP5.17
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2-[1-(4-Methoxyphenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 655812
(1R,2R,5S,11S,13R,14E,20R,21R)-7-benzyl-4-[(4-methoxyphenyl)methyl]-19,20-dimethyl-21-phenyl-12,22-dioxa-4,7,19-triazatetracyclo[11.10.0.02,11.05,11]tricosa-9,14-diene-3,6,18,23-tetrone
CID 23757311
6-O-benzyl 6-O'-tert-butyl (3aR,6S,6aS)-5-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6,6-dicarboxylate
CID 11170176
tert-butyl (3R,3aR,6aS)-3-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate
CID 11188920
methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 11259408
methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
CID 46703274
2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate
CID 58773481
tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 58773490
methyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 11013989
methyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
CID 25033976
methyl (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
CID 25034038
dimethyl (2R,3aR,6aS)-5-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6,6-dicarboxylate
CID 25053792

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate?
The IUPAC name of tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate (CID 58773541) is tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate.
What is the SMILES notation for tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate?
The canonical SMILES for tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate is COc1ccc(CN2C(=O)[C@@H]3C[C@H](OCc4ccccc4)O[C@]3(C)[C@@]2(C(=O)OC(C)(C)C)[C@@H](O)[C@H]2C=CCCC2)cc1.
What is the InChIKey of tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate?
The InChIKey is HKOTWQMSEHSBCW-KXKTVLATSA-N. The full InChI is InChI=1S/C34H43NO7/c1-32(2,3)42-31(38)34(29(36)25-14-10-7-11-15-25)33(4)27(20-28(41-33)40-22-24-12-8-6-9-13-24)30(37)35(34)21-23-16-18-26(39-5)19-17-23/h6,8-10,12-14,16-19,25,27-29,36H,7,11,15,20-22H2,1-5H3/t25-,27-,28+,29-,33-,34-/m0/s1.
What are the key properties of tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate?
tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate has a molecular weight of 577.72 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate is sourced from PubChem (CID 58773541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).