[(2S,3S,4R,5S,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C37H39NO13 — CID 99665002

IUPAC[(2S,3S,4R,5S,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)coc3c2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C37H39NO13/c1-37(2,3)51-36(44)38-25(15-20-7-5-4-6-8-20)34(43)48-19-29-31(40)32(41)33(42)35(50-29)49-22-10-11-23-27(17-22)47-18-24(30(23)39)21-9-12-26-28(16-21)46-14-13-45-26/h4-12,16-18,25,29,31-33,35,40-42H,13-15,19H2,1-3H3,(H,38,44)/t25-,29+,31-,32-,33+,35-/m1/s1
InChIKeyJXCDWBSOTYSNDX-GLNOUBPNSA-N
MW705.71 g/mol
LogP3.10
Rot. Bonds9

About [(2S,3S,4R,5S,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

[(2S,3S,4R,5S,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 99665002) has the molecular formula C37H39NO13 and a molecular weight of 705.71 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID99665002
Molecular FormulaC37H39NO13
Molecular Weight705.71 g/mol
Exact Mass705.24
IUPAC Name[(2S,3S,4R,5S,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)coc3c2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C37H39NO13/c1-37(2,3)51-36(44)38-25(15-20-7-5-4-6-8-20)34(43)48-19-29-31(40)32(41)33(42)35(50-29)49-22-10-11-23-27(17-22)47-18-24(30(23)39)21-9-12-26-28(16-21)46-14-13-45-26/h4-12,16-18,25,29,31-33,35,40-42H,13-15,19H2,1-3H3,(H,38,44)/t25-,29+,31-,32-,33+,35-/m1/s1
InChIKeyJXCDWBSOTYSNDX-GLNOUBPNSA-N
XLogP3.10
TPSA192.45 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.71
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze [(2S,3S,4R,5S,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate with MolForge

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Related Compounds

[(3S,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 44661991
[(2S,3S,4S,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 100870790
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 124587019
[3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 3719095
[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 98760082
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 15098240
3-phenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 7767201
3-phenyl-7-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124711009
3-phenyl-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 99804353
3-oxo-3-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
CID 122663064
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 124710945
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate
CID 90657319

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of [(2S,3S,4R,5S,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 99665002) is [(2S,3S,4R,5S,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for [(2S,3S,4R,5S,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for [(2S,3S,4R,5S,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)coc3c2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5S,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is JXCDWBSOTYSNDX-GLNOUBPNSA-N. The full InChI is InChI=1S/C37H39NO13/c1-37(2,3)51-36(44)38-25(15-20-7-5-4-6-8-20)34(43)48-19-29-31(40)32(41)33(42)35(50-29)49-22-10-11-23-27(17-22)47-18-24(30(23)39)21-9-12-26-28(16-21)46-14-13-45-26/h4-12,16-18,25,29,31-33,35,40-42H,13-15,19H2,1-3H3,(H,38,44)/t25-,29+,31-,32-,33+,35-/m1/s1.
What are the key properties of [(2S,3S,4R,5S,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
[(2S,3S,4R,5S,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 705.71 g/mol, XLogP of 3.10, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 99665002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).