[(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

C31H35NO13 — CID 100870790

IUPAC[(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
SMILESC[C@@H](NC(=O)OC(C)(C)C)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/C31H35NO13/c1-15(32-30(38)45-31(2,3)4)28(37)42-14-23-25(34)26(35)27(36)29(44-23)43-17-6-7-18-21(12-17)41-13-19(24(18)33)16-5-8-20-22(11-16)40-10-9-39-20/h5-8,11-13,15,23,25-27,29,34-36H,9-10,14H2,1-4H3,(H,32,38)/t15-,23+,25-,26+,27-,29-/m1/s1
InChIKeyIQPQUCSPCDSVLE-ZQEUQIAXSA-N
MW629.62 g/mol
LogP1.87
Rot. Bonds7

About [(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

[(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 (PubChem CID 100870790) has the molecular formula C31H35NO13 and a molecular weight of 629.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID100870790
Molecular FormulaC31H35NO13
Molecular Weight629.62 g/mol
Exact Mass629.21
IUPAC Name[(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
SMILESC[C@@H](NC(=O)OC(C)(C)C)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/C31H35NO13/c1-15(32-30(38)45-31(2,3)4)28(37)42-14-23-25(34)26(35)27(36)29(44-23)43-17-6-7-18-21(12-17)41-13-19(24(18)33)16-5-8-20-22(11-16)40-10-9-39-20/h5-8,11-13,15,23,25-27,29,34-36H,9-10,14H2,1-4H3,(H,32,38)/t15-,23+,25-,26+,27-,29-/m1/s1
InChIKeyIQPQUCSPCDSVLE-ZQEUQIAXSA-N
XLogP1.87
TPSA192.45 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.62
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H](NC(=O)OC(C)(C)C)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,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?
The InChIKey is IQPQUCSPCDSVLE-ZQEUQIAXSA-N. The full InChI is InChI=1S/C31H35NO13/c1-15(32-30(38)45-31(2,3)4)28(37)42-14-23-25(34)26(35)27(36)29(44-23)43-17-6-7-18-21(12-17)41-13-19(24(18)33)16-5-8-20-22(11-16)40-10-9-39-20/h5-8,11-13,15,23,25-27,29,34-36H,9-10,14H2,1-4H3,(H,32,38)/t15-,23+,25-,26+,27-,29-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 629.62 g/mol, XLogP of 1.87, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 100870790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).