benzyl (3aS,6aS)-3,3-dimethoxy-6-phenylmethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane;ethene

C29H43NO6 — CID 143593793

IUPACbenzyl (3aS,6aS)-3,3-dimethoxy-6-phenylmethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane;ethene
SMILESC=C.CC.CC.COC1(OC)CO[C@@H]2C(OCc3ccccc3)CN(C(=O)OCc3ccccc3)[C@@H]21
InChIInChI=1S/C23H27NO6.2C2H6.C2H4/c1-26-23(27-2)16-30-20-19(28-14-17-9-5-3-6-10-17)13-24(21(20)23)22(25)29-15-18-11-7-4-8-12-18;3*1-2/h3-12,19-21H,13-16H2,1-2H3;2*1-2H3;1-2H2/t19?,20-,21+;;;/m1.../s1
InChIKeyRQJSDEZUPZBUOZ-LMWPIGLVSA-N
MW501.66 g/mol
LogP5.84
Rot. Bonds7

About benzyl (3aS,6aS)-3,3-dimethoxy-6-phenylmethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane;ethene

benzyl (3aS,6aS)-3,3-dimethoxy-6-phenylmethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane;ethene (PubChem CID 143593793) has the molecular formula C29H43NO6 and a molecular weight of 501.66 g/mol. Its IUPAC name is benzyl (3aS,6aS)-3,3-dimethoxy-6-phenylmethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane;ethene.

Molecular Properties

Compound Namebenzyl (3aS,6aS)-3,3-dimethoxy-6-phenylmethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane;ethene
PubChem CID143593793
Molecular FormulaC29H43NO6
Molecular Weight501.66 g/mol
Exact Mass501.31
IUPAC Namebenzyl (3aS,6aS)-3,3-dimethoxy-6-phenylmethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane;ethene
SMILESC=C.CC.CC.COC1(OC)CO[C@@H]2C(OCc3ccccc3)CN(C(=O)OCc3ccccc3)[C@@H]21
InChIInChI=1S/C23H27NO6.2C2H6.C2H4/c1-26-23(27-2)16-30-20-19(28-14-17-9-5-3-6-10-17)13-24(21(20)23)22(25)29-15-18-11-7-4-8-12-18;3*1-2/h3-12,19-21H,13-16H2,1-2H3;2*1-2H3;1-2H2/t19?,20-,21+;;;/m1.../s1
InChIKeyRQJSDEZUPZBUOZ-LMWPIGLVSA-N
XLogP5.84
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (3aS,6aS)-3,3-dimethoxy-6-phenylmethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane;ethene with MolForge

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Related Compounds

benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 53355865
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
CID 102144017
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl (3R)-3-hydroxy-4,4-dimethoxypiperidine-1-carboxylate
CID 102421396
benzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 101009575
benzyl (2R,3R)-2-methoxy-3-phenylmethoxypiperidine-1-carboxylate
CID 10498412
tert-butyl (3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 11337024
benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate
CID 42639035
benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 11530984
tert-butyl 6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 76563440

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6aS)-3,3-dimethoxy-6-phenylmethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane;ethene?
The IUPAC name of benzyl (3aS,6aS)-3,3-dimethoxy-6-phenylmethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane;ethene (CID 143593793) is benzyl (3aS,6aS)-3,3-dimethoxy-6-phenylmethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane;ethene.
What is the SMILES notation for benzyl (3aS,6aS)-3,3-dimethoxy-6-phenylmethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane;ethene?
The canonical SMILES for benzyl (3aS,6aS)-3,3-dimethoxy-6-phenylmethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane;ethene is C=C.CC.CC.COC1(OC)CO[C@@H]2C(OCc3ccccc3)CN(C(=O)OCc3ccccc3)[C@@H]21.
What is the InChIKey of benzyl (3aS,6aS)-3,3-dimethoxy-6-phenylmethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane;ethene?
The InChIKey is RQJSDEZUPZBUOZ-LMWPIGLVSA-N. The full InChI is InChI=1S/C23H27NO6.2C2H6.C2H4/c1-26-23(27-2)16-30-20-19(28-14-17-9-5-3-6-10-17)13-24(21(20)23)22(25)29-15-18-11-7-4-8-12-18;3*1-2/h3-12,19-21H,13-16H2,1-2H3;2*1-2H3;1-2H2/t19?,20-,21+;;;/m1.../s1.
What are the key properties of benzyl (3aS,6aS)-3,3-dimethoxy-6-phenylmethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane;ethene?
benzyl (3aS,6aS)-3,3-dimethoxy-6-phenylmethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane;ethene has a molecular weight of 501.66 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6aS)-3,3-dimethoxy-6-phenylmethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane;ethene is sourced from PubChem (CID 143593793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).