[4-[(5S,5aS,8aR,9R)-5-[3-(dimethylamino)propyl-methylcarbamoyl]oxy-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate

C36H40N2O11 — CID 11377377

IUPAC[4-[(5S,5aS,8aR,9R)-5-[3-(dimethylamino)propyl-methylcarbamoyl]oxy-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)N(C)CCCN(C)C)[C@H]3C(=O)OC[C@H]23)OCO4)cc(OC)c1OC(=O)OCc1ccccc1
InChIInChI=1S/C36H40N2O11/c1-37(2)12-9-13-38(3)35(40)48-32-24-17-27-26(46-20-47-27)16-23(24)30(25-19-44-34(39)31(25)32)22-14-28(42-4)33(29(15-22)43-5)49-36(41)45-18-21-10-7-6-8-11-21/h6-8,10-11,14-17,25,30-32H,9,12-13,18-20H2,1-5H3/t25-,30-,31+,32-/m1/s1
InChIKeyXDICXGLVYVAQHO-BESSAKRQSA-N
MW676.72 g/mol
LogP5.14
Rot. Bonds11

About [4-[(5S,5aS,8aR,9R)-5-[3-(dimethylamino)propyl-methylcarbamoyl]oxy-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate

[4-[(5S,5aS,8aR,9R)-5-[3-(dimethylamino)propyl-methylcarbamoyl]oxy-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate (PubChem CID 11377377) has the molecular formula C36H40N2O11 and a molecular weight of 676.72 g/mol. Its IUPAC name is [4-[(5S,5aS,8aR,9R)-5-[3-(dimethylamino)propyl-methylcarbamoyl]oxy-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate.

Molecular Properties

Compound Name[4-[(5S,5aS,8aR,9R)-5-[3-(dimethylamino)propyl-methylcarbamoyl]oxy-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate
PubChem CID11377377
Molecular FormulaC36H40N2O11
Molecular Weight676.72 g/mol
Exact Mass676.26
IUPAC Name[4-[(5S,5aS,8aR,9R)-5-[3-(dimethylamino)propyl-methylcarbamoyl]oxy-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)N(C)CCCN(C)C)[C@H]3C(=O)OC[C@H]23)OCO4)cc(OC)c1OC(=O)OCc1ccccc1
InChIInChI=1S/C36H40N2O11/c1-37(2)12-9-13-38(3)35(40)48-32-24-17-27-26(46-20-47-27)16-23(24)30(25-19-44-34(39)31(25)32)22-14-28(42-4)33(29(15-22)43-5)49-36(41)45-18-21-10-7-6-8-11-21/h6-8,10-11,14-17,25,30-32H,9,12-13,18-20H2,1-5H3/t25-,30-,31+,32-/m1/s1
InChIKeyXDICXGLVYVAQHO-BESSAKRQSA-N
XLogP5.14
TPSA131.53 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.72
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-[(5S,5aS,8aR,9R)-5-[3-(dimethylamino)propyl-methylcarbamoyl]oxy-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate with MolForge

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Related Compounds

benzyl [4-(5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl)-2-methoxy-6-phenylmethoxycarbonyloxyphenyl] carbonate
CID 67269804
[4-[(5S,5aR,8aR,9R)-5-ethylsulfanyl-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate
CID 11319169
[4-[(5R,5aR,8aR,9S)-6-oxo-9-prop-2-enyl-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] benzyl carbonate
CID 15839852
[4-[(5S,5aR,8aR,9R)-5-[[(2R,7S,8S,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate
CID 175674966
(5S,5aR,8aR,9S)-5-phenylmethoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 15168370
[(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10056276
[(2R,3S,4R,5R,6S)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 23258767
[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-phosphonooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate
CID 10440365
[(2R,3S,4S,6R)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-4-azido-2-(azidomethyl)oxan-3-yl] 2-azidoacetate
CID 10795506
[(2R,3S,4S,6R)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-4-azido-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 2-chloroacetate
CID 10819399
N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide
CID 45371563
N-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide
CID 75112223

Frequently Asked Questions

What is the IUPAC name of [4-[(5S,5aS,8aR,9R)-5-[3-(dimethylamino)propyl-methylcarbamoyl]oxy-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate?
The IUPAC name of [4-[(5S,5aS,8aR,9R)-5-[3-(dimethylamino)propyl-methylcarbamoyl]oxy-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate (CID 11377377) is [4-[(5S,5aS,8aR,9R)-5-[3-(dimethylamino)propyl-methylcarbamoyl]oxy-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate.
What is the SMILES notation for [4-[(5S,5aS,8aR,9R)-5-[3-(dimethylamino)propyl-methylcarbamoyl]oxy-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate?
The canonical SMILES for [4-[(5S,5aS,8aR,9R)-5-[3-(dimethylamino)propyl-methylcarbamoyl]oxy-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate is COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)N(C)CCCN(C)C)[C@H]3C(=O)OC[C@H]23)OCO4)cc(OC)c1OC(=O)OCc1ccccc1.
What is the InChIKey of [4-[(5S,5aS,8aR,9R)-5-[3-(dimethylamino)propyl-methylcarbamoyl]oxy-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate?
The InChIKey is XDICXGLVYVAQHO-BESSAKRQSA-N. The full InChI is InChI=1S/C36H40N2O11/c1-37(2)12-9-13-38(3)35(40)48-32-24-17-27-26(46-20-47-27)16-23(24)30(25-19-44-34(39)31(25)32)22-14-28(42-4)33(29(15-22)43-5)49-36(41)45-18-21-10-7-6-8-11-21/h6-8,10-11,14-17,25,30-32H,9,12-13,18-20H2,1-5H3/t25-,30-,31+,32-/m1/s1.
What are the key properties of [4-[(5S,5aS,8aR,9R)-5-[3-(dimethylamino)propyl-methylcarbamoyl]oxy-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate?
[4-[(5S,5aS,8aR,9R)-5-[3-(dimethylamino)propyl-methylcarbamoyl]oxy-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate has a molecular weight of 676.72 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5S,5aS,8aR,9R)-5-[3-(dimethylamino)propyl-methylcarbamoyl]oxy-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate is sourced from PubChem (CID 11377377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).