N-[[(2S,3S)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]-2-methylpropanamide

C29H31NO8 — CID 171354906

IUPACN-[[(2S,3S)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]-2-methylpropanamide
SMILESCOc1cc([C@@H]2Oc3cc(/C=C/c4cc(O)cc(O)c4)ccc3O[C@H]2CNC(=O)C(C)C)cc(OC)c1O
InChIInChI=1S/C29H31NO8/c1-16(2)29(34)30-15-26-28(19-12-24(35-3)27(33)25(13-19)36-4)38-23-11-17(7-8-22(23)37-26)5-6-18-9-20(31)14-21(32)10-18/h5-14,16,26,28,31-33H,15H2,1-4H3,(H,30,34)/b6-5+/t26-,28-/m0/s1
InChIKeyMWWPSNLYKUHUEN-FCUWUQBFSA-N
MW521.57 g/mol
LogP4.64
Rot. Bonds8

About N-[[(2S,3S)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]-2-methylpropanamide

N-[[(2S,3S)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]-2-methylpropanamide (PubChem CID 171354906) has the molecular formula C29H31NO8 and a molecular weight of 521.57 g/mol. Its IUPAC name is N-[[(2S,3S)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[(2S,3S)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]-2-methylpropanamide
PubChem CID171354906
Molecular FormulaC29H31NO8
Molecular Weight521.57 g/mol
Exact Mass521.20
IUPAC NameN-[[(2S,3S)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]-2-methylpropanamide
SMILESCOc1cc([C@@H]2Oc3cc(/C=C/c4cc(O)cc(O)c4)ccc3O[C@H]2CNC(=O)C(C)C)cc(OC)c1O
InChIInChI=1S/C29H31NO8/c1-16(2)29(34)30-15-26-28(19-12-24(35-3)27(33)25(13-19)36-4)38-23-11-17(7-8-22(23)37-26)5-6-18-9-20(31)14-21(32)10-18/h5-14,16,26,28,31-33H,15H2,1-4H3,(H,30,34)/b6-5+/t26-,28-/m0/s1
InChIKeyMWWPSNLYKUHUEN-FCUWUQBFSA-N
XLogP4.64
TPSA126.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[(2S,3S)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]-2-methylpropanamide (CID 171354906) is N-[[(2S,3S)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[(2S,3S)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[(2S,3S)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]-2-methylpropanamide is COc1cc([C@@H]2Oc3cc(/C=C/c4cc(O)cc(O)c4)ccc3O[C@H]2CNC(=O)C(C)C)cc(OC)c1O.
What is the InChIKey of N-[[(2S,3S)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]-2-methylpropanamide?
The InChIKey is MWWPSNLYKUHUEN-FCUWUQBFSA-N. The full InChI is InChI=1S/C29H31NO8/c1-16(2)29(34)30-15-26-28(19-12-24(35-3)27(33)25(13-19)36-4)38-23-11-17(7-8-22(23)37-26)5-6-18-9-20(31)14-21(32)10-18/h5-14,16,26,28,31-33H,15H2,1-4H3,(H,30,34)/b6-5+/t26-,28-/m0/s1.
What are the key properties of N-[[(2S,3S)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]-2-methylpropanamide?
N-[[(2S,3S)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]-2-methylpropanamide has a molecular weight of 521.57 g/mol, XLogP of 4.64, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 171354906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).