propan-2-yl 3-[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]-2,2-dimethylpropanoate

C25H30O9 — CID 89424606

IUPACpropan-2-yl 3-[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]-2,2-dimethylpropanoate
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OCC(C)(C)C(=O)OC(C)C)c1OC(O)(O)O
InChIInChI=1S/C25H30O9/c1-14(2)33-23(27)24(3,4)13-32-21-18(10-12-20(31-5)22(21)34-25(28,29)30)15-7-6-8-17-16(15)9-11-19(17)26/h6-8,10,12,14,28-30H,9,11,13H2,1-5H3
InChIKeyUCEPKGJNXRQOAH-UHFFFAOYSA-N
MW474.51 g/mol
LogP2.81
Rot. Bonds9

About propan-2-yl 3-[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]-2,2-dimethylpropanoate

propan-2-yl 3-[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]-2,2-dimethylpropanoate (PubChem CID 89424606) has the molecular formula C25H30O9 and a molecular weight of 474.51 g/mol. Its IUPAC name is propan-2-yl 3-[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]-2,2-dimethylpropanoate
PubChem CID89424606
Molecular FormulaC25H30O9
Molecular Weight474.51 g/mol
Exact Mass474.19
IUPAC Namepropan-2-yl 3-[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]-2,2-dimethylpropanoate
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OCC(C)(C)C(=O)OC(C)C)c1OC(O)(O)O
InChIInChI=1S/C25H30O9/c1-14(2)33-23(27)24(3,4)13-32-21-18(10-12-20(31-5)22(21)34-25(28,29)30)15-7-6-8-17-16(15)9-11-19(17)26/h6-8,10,12,14,28-30H,9,11,13H2,1-5H3
InChIKeyUCEPKGJNXRQOAH-UHFFFAOYSA-N
XLogP2.81
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Robustone
CID 5983661
Robustone methyl ether
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Lobarin
CID 56960992
{[(2Z)-2-(3,4-dimethoxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid
CID 1794094
methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 10550456
methyl (2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 10788645
2,2-Dimethyl-propionic acid 2,3-bis-(2,2-dimethyl-propionyloxy)-6-[3,4,5-tris-(2,2-dimethyl-propionyloxy)-benzoyl]-phenyl ester
CID 14010408
[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] propanoate
CID 71653327
[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] pentanoate
CID 71653328
[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-methylpropanoate
CID 71653329
[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] prop-2-enoate
CID 71653330

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]-2,2-dimethylpropanoate?
The IUPAC name of propan-2-yl 3-[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]-2,2-dimethylpropanoate (CID 89424606) is propan-2-yl 3-[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for propan-2-yl 3-[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for propan-2-yl 3-[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]-2,2-dimethylpropanoate is COc1ccc(-c2cccc3c2CCC3=O)c(OCC(C)(C)C(=O)OC(C)C)c1OC(O)(O)O.
What is the InChIKey of propan-2-yl 3-[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]-2,2-dimethylpropanoate?
The InChIKey is UCEPKGJNXRQOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O9/c1-14(2)33-23(27)24(3,4)13-32-21-18(10-12-20(31-5)22(21)34-25(28,29)30)15-7-6-8-17-16(15)9-11-19(17)26/h6-8,10,12,14,28-30H,9,11,13H2,1-5H3.
What are the key properties of propan-2-yl 3-[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]-2,2-dimethylpropanoate?
propan-2-yl 3-[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]-2,2-dimethylpropanoate has a molecular weight of 474.51 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 89424606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).