[(2S,3R,3aR,7R,7aR)-2,3,3a-triacetyloxy-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-7-yl] acetate

C22H27NO9 — CID 139081329

IUPAC[(2S,3R,3aR,7R,7aR)-2,3,3a-triacetyloxy-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-7-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H]2[C@H](OC(C)=O)CN(Cc3ccccc3)C[C@]2(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H27NO9/c1-13(24)28-18-11-23(10-17-8-6-5-7-9-17)12-22(32-16(4)27)19(18)31-21(30-15(3)26)20(22)29-14(2)25/h5-9,18-21H,10-12H2,1-4H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyVMWILMGPGSENPG-QMCAAQAGSA-N
MW449.46 g/mol
LogP0.96
Rot. Bonds6

About [(2S,3R,3aR,7R,7aR)-2,3,3a-triacetyloxy-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-7-yl] acetate

[(2S,3R,3aR,7R,7aR)-2,3,3a-triacetyloxy-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-7-yl] acetate (PubChem CID 139081329) has the molecular formula C22H27NO9 and a molecular weight of 449.46 g/mol. Its IUPAC name is [(2S,3R,3aR,7R,7aR)-2,3,3a-triacetyloxy-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-7-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,3aR,7R,7aR)-2,3,3a-triacetyloxy-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-7-yl] acetate
PubChem CID139081329
Molecular FormulaC22H27NO9
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Name[(2S,3R,3aR,7R,7aR)-2,3,3a-triacetyloxy-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-7-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H]2[C@H](OC(C)=O)CN(Cc3ccccc3)C[C@]2(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H27NO9/c1-13(24)28-18-11-23(10-17-8-6-5-7-9-17)12-22(32-16(4)27)19(18)31-21(30-15(3)26)20(22)29-14(2)25/h5-9,18-21H,10-12H2,1-4H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyVMWILMGPGSENPG-QMCAAQAGSA-N
XLogP0.96
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3R,3aR,7R,7aR)-2,3,3a-triacetyloxy-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-7-yl] acetate with MolForge

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Related Compounds

Diols
CID 11150526
1-Dibenzylamino-1-deoxy-4,5-O-isopropylidene-beta-D-\ fructopyranose
CID 11418138
(3aS,7S,7aR)-5-benzyl-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol
CID 24899382
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate
CID 102073006
[(2S,3S,4R,5S,6S)-6-[acetyl(benzyl)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 139055418
[3,4,5-Triacetyloxy-6-[benzyl(hydroxy)amino]oxan-2-yl]methyl acetate
CID 341150
[(3aS,7R,7aS)-5-benzyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] acetate
CID 10542620
(1S,15R,16S,18R,19R)-8-benzyl-19-butoxy-18-(butoxymethyl)-16-methoxy-2,5,11,14,17-pentaoxa-8-azabicyclo[13.4.0]nonadecane
CID 10792840
(1S,2S,7S,9R,12R)-3-benzyl-7-methoxy-12-methyl-4,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,7]tridecane
CID 11290199
(4-Acetyloxy-1-benzyl-5-butoxypiperidin-3-yl)methyl acetate
CID 68248721
[(4S,7R,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate
CID 71168259
[(4R,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate
CID 71168260

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,3aR,7R,7aR)-2,3,3a-triacetyloxy-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-7-yl] acetate?
The IUPAC name of [(2S,3R,3aR,7R,7aR)-2,3,3a-triacetyloxy-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-7-yl] acetate (CID 139081329) is [(2S,3R,3aR,7R,7aR)-2,3,3a-triacetyloxy-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-7-yl] acetate.
What is the SMILES notation for [(2S,3R,3aR,7R,7aR)-2,3,3a-triacetyloxy-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-7-yl] acetate?
The canonical SMILES for [(2S,3R,3aR,7R,7aR)-2,3,3a-triacetyloxy-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-7-yl] acetate is CC(=O)O[C@@H]1O[C@@H]2[C@H](OC(C)=O)CN(Cc3ccccc3)C[C@]2(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,3aR,7R,7aR)-2,3,3a-triacetyloxy-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-7-yl] acetate?
The InChIKey is VMWILMGPGSENPG-QMCAAQAGSA-N. The full InChI is InChI=1S/C22H27NO9/c1-13(24)28-18-11-23(10-17-8-6-5-7-9-17)12-22(32-16(4)27)19(18)31-21(30-15(3)26)20(22)29-14(2)25/h5-9,18-21H,10-12H2,1-4H3/t18-,19-,20+,21-,22-/m1/s1.
What are the key properties of [(2S,3R,3aR,7R,7aR)-2,3,3a-triacetyloxy-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-7-yl] acetate?
[(2S,3R,3aR,7R,7aR)-2,3,3a-triacetyloxy-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-7-yl] acetate has a molecular weight of 449.46 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,3aR,7R,7aR)-2,3,3a-triacetyloxy-5-benzyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-7-yl] acetate is sourced from PubChem (CID 139081329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).