5-[(E)-4-[di(propan-2-yl)amino]but-2-enoxy]-1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-3-(2-methylbut-3-yn-2-yloxy)xanthen-9-one

C33H41NO6 — CID 71546030

IUPAC5-[(E)-4-[di(propan-2-yl)amino]but-2-enoxy]-1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-3-(2-methylbut-3-yn-2-yloxy)xanthen-9-one
SMILESC#CC(C)(C)Oc1cc(O)c2c(=O)c3ccc(OC(C)(C)C=C)c(OC/C=C/CN(C(C)C)C(C)C)c3oc2c1
InChIInChI=1S/C33H41NO6/c1-11-32(7,8)39-23-19-25(35)28-27(20-23)38-30-24(29(28)36)15-16-26(40-33(9,10)12-2)31(30)37-18-14-13-17-34(21(3)4)22(5)6/h1,12-16,19-22,35H,2,17-18H2,3-10H3/b14-13+
InChIKeyUKXGALWGXGHTAX-BUHFOSPRSA-N
MW547.69 g/mol
LogP6.84
Rot. Bonds12

About 5-[(E)-4-[di(propan-2-yl)amino]but-2-enoxy]-1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-3-(2-methylbut-3-yn-2-yloxy)xanthen-9-one

5-[(E)-4-[di(propan-2-yl)amino]but-2-enoxy]-1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-3-(2-methylbut-3-yn-2-yloxy)xanthen-9-one (PubChem CID 71546030) has the molecular formula C33H41NO6 and a molecular weight of 547.69 g/mol. Its IUPAC name is 5-[(E)-4-[di(propan-2-yl)amino]but-2-enoxy]-1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-3-(2-methylbut-3-yn-2-yloxy)xanthen-9-one.

Molecular Properties

Compound Name5-[(E)-4-[di(propan-2-yl)amino]but-2-enoxy]-1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-3-(2-methylbut-3-yn-2-yloxy)xanthen-9-one
PubChem CID71546030
Molecular FormulaC33H41NO6
Molecular Weight547.69 g/mol
Exact Mass547.29
IUPAC Name5-[(E)-4-[di(propan-2-yl)amino]but-2-enoxy]-1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-3-(2-methylbut-3-yn-2-yloxy)xanthen-9-one
SMILESC#CC(C)(C)Oc1cc(O)c2c(=O)c3ccc(OC(C)(C)C=C)c(OC/C=C/CN(C(C)C)C(C)C)c3oc2c1
InChIInChI=1S/C33H41NO6/c1-11-32(7,8)39-23-19-25(35)28-27(20-23)38-30-24(29(28)36)15-16-26(40-33(9,10)12-2)31(30)37-18-14-13-17-34(21(3)4)22(5)6/h1,12-16,19-22,35H,2,17-18H2,3-10H3/b14-13+
InChIKeyUKXGALWGXGHTAX-BUHFOSPRSA-N
XLogP6.84
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.69
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[(E)-4-[di(propan-2-yl)amino]but-2-enoxy]-1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-3-(2-methylbut-3-yn-2-yloxy)xanthen-9-one with MolForge

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

Launch Full Analysis

Related Compounds

1-hydroxy-5-[(E)-4-methoxybut-2-enoxy]-6-(2-methylbut-3-en-2-yloxy)xanthen-9-one
CID 71544724
1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-5-prop-2-enoxyxanthen-9-one
CID 71545036
1,3-bis(methoxymethoxy)-5,6-bis(2-methylbut-3-en-2-yloxy)xanthen-9-one
CID 11785001
5-hydroxy-7-(2-methylbut-3-yn-2-yloxy)-2-phenyl-3-phenylmethoxychromen-4-one
CID 135026810
1,5-dihydroxy-3-methoxyxanthen-9-one
CID 5281651
3-(3-chloro-2-sulfanylpropoxy)-1-hydroxy-5-methoxyxanthen-9-one
CID 51038187
1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one
CID 5316837
1-hydroxy-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]xanthen-9-one iodide
CID 118713872
1-hydroxy-5-methyl-3-(3-oxobutan-2-yloxy)xanthen-9-one
CID 6221829
6-hydroxy-7-(2-methylbut-3-en-2-yloxy)chromen-2-one
CID 71318720
1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one
CID 86054399
(2S,3R)-8-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-10-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
CID 162915863

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4-[di(propan-2-yl)amino]but-2-enoxy]-1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-3-(2-methylbut-3-yn-2-yloxy)xanthen-9-one?
The IUPAC name of 5-[(E)-4-[di(propan-2-yl)amino]but-2-enoxy]-1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-3-(2-methylbut-3-yn-2-yloxy)xanthen-9-one (CID 71546030) is 5-[(E)-4-[di(propan-2-yl)amino]but-2-enoxy]-1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-3-(2-methylbut-3-yn-2-yloxy)xanthen-9-one.
What is the SMILES notation for 5-[(E)-4-[di(propan-2-yl)amino]but-2-enoxy]-1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-3-(2-methylbut-3-yn-2-yloxy)xanthen-9-one?
The canonical SMILES for 5-[(E)-4-[di(propan-2-yl)amino]but-2-enoxy]-1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-3-(2-methylbut-3-yn-2-yloxy)xanthen-9-one is C#CC(C)(C)Oc1cc(O)c2c(=O)c3ccc(OC(C)(C)C=C)c(OC/C=C/CN(C(C)C)C(C)C)c3oc2c1.
What is the InChIKey of 5-[(E)-4-[di(propan-2-yl)amino]but-2-enoxy]-1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-3-(2-methylbut-3-yn-2-yloxy)xanthen-9-one?
The InChIKey is UKXGALWGXGHTAX-BUHFOSPRSA-N. The full InChI is InChI=1S/C33H41NO6/c1-11-32(7,8)39-23-19-25(35)28-27(20-23)38-30-24(29(28)36)15-16-26(40-33(9,10)12-2)31(30)37-18-14-13-17-34(21(3)4)22(5)6/h1,12-16,19-22,35H,2,17-18H2,3-10H3/b14-13+.
What are the key properties of 5-[(E)-4-[di(propan-2-yl)amino]but-2-enoxy]-1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-3-(2-methylbut-3-yn-2-yloxy)xanthen-9-one?
5-[(E)-4-[di(propan-2-yl)amino]but-2-enoxy]-1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-3-(2-methylbut-3-yn-2-yloxy)xanthen-9-one has a molecular weight of 547.69 g/mol, XLogP of 6.84, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4-[di(propan-2-yl)amino]but-2-enoxy]-1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-3-(2-methylbut-3-yn-2-yloxy)xanthen-9-one is sourced from PubChem (CID 71546030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).