benzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate

C26H28O6 — CID 78221995

IUPACbenzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
SMILESCOc1ccccc1C1=COC2CC(OC(C)C(=O)OCc3ccccc3)CCC2C1=O
InChIInChI=1S/C26H28O6/c1-17(26(28)31-15-18-8-4-3-5-9-18)32-19-12-13-21-24(14-19)30-16-22(25(21)27)20-10-6-7-11-23(20)29-2/h3-11,16-17,19,21,24H,12-15H2,1-2H3
InChIKeyCLXWCXMQJKNXPC-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.32
Rot. Bonds7

About benzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate

benzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate (PubChem CID 78221995) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is benzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate.

Molecular Properties

Compound Namebenzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
PubChem CID78221995
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Namebenzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
SMILESCOc1ccccc1C1=COC2CC(OC(C)C(=O)OCc3ccccc3)CCC2C1=O
InChIInChI=1S/C26H28O6/c1-17(26(28)31-15-18-8-4-3-5-9-18)32-19-12-13-21-24(14-19)30-16-22(25(21)27)20-10-6-7-11-23(20)29-2/h3-11,16-17,19,21,24H,12-15H2,1-2H3
InChIKeyCLXWCXMQJKNXPC-UHFFFAOYSA-N
XLogP4.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate with MolForge

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Related Compounds

[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate
CID 78236614
propyl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
CID 78237574
3-(2-chlorophenyl)-7-[(4-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78237600
[3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-dimethylcarbamate
CID 78236608
benzyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
CID 78222278
7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 71651228
7-(3-chloropropoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 76845658
(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) morpholine-4-carboxylate
CID 78236544
benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 10592122
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate
CID 78293264
3-(4-methoxyphenoxy)-7-phenacyloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78226077

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate?
The IUPAC name of benzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate (CID 78221995) is benzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate.
What is the SMILES notation for benzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate?
The canonical SMILES for benzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate is COc1ccccc1C1=COC2CC(OC(C)C(=O)OCc3ccccc3)CCC2C1=O.
What is the InChIKey of benzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate?
The InChIKey is CLXWCXMQJKNXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O6/c1-17(26(28)31-15-18-8-4-3-5-9-18)32-19-12-13-21-24(14-19)30-16-22(25(21)27)20-10-6-7-11-23(20)29-2/h3-11,16-17,19,21,24H,12-15H2,1-2H3.
What are the key properties of benzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate?
benzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate has a molecular weight of 436.50 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate is sourced from PubChem (CID 78221995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).