[3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate

C23H22O6 — CID 78236582

IUPAC[3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate
SMILESCOc1ccccc1OC1=COC2CC(OC(=O)c3ccccc3)CCC2C1=O
InChIInChI=1S/C23H22O6/c1-26-18-9-5-6-10-19(18)29-21-14-27-20-13-16(11-12-17(20)22(21)24)28-23(25)15-7-3-2-4-8-15/h2-10,14,16-17,20H,11-13H2,1H3
InChIKeyNSLVWVLZCYBRBX-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.91
Rot. Bonds5

About [3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate

[3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate (PubChem CID 78236582) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is [3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate.

Molecular Properties

Compound Name[3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate
PubChem CID78236582
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name[3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate
SMILESCOc1ccccc1OC1=COC2CC(OC(=O)c3ccccc3)CCC2C1=O
InChIInChI=1S/C23H22O6/c1-26-18-9-5-6-10-19(18)29-21-14-27-20-13-16(11-12-17(20)22(21)24)28-23(25)15-7-3-2-4-8-15/h2-10,14,16-17,20H,11-13H2,1H3
InChIKeyNSLVWVLZCYBRBX-UHFFFAOYSA-N
XLogP3.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

[3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-dimethylcarbamate
CID 78236608
[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate
CID 78293264
[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate
CID 78236614
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
CID 78236563
[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethoxybenzoate
CID 78221899
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
CID 78222276
[3-(2-ethoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate
CID 78256660
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate
CID 78222071
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate
CID 78237804
[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diethylcarbamate
CID 78213520
[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate
CID 78226165
(3-naphthalen-2-yloxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) pyridine-4-carboxylate
CID 78222250

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate?
The IUPAC name of [3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate (CID 78236582) is [3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate.
What is the SMILES notation for [3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate?
The canonical SMILES for [3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate is COc1ccccc1OC1=COC2CC(OC(=O)c3ccccc3)CCC2C1=O.
What is the InChIKey of [3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate?
The InChIKey is NSLVWVLZCYBRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6/c1-26-18-9-5-6-10-19(18)29-21-14-27-20-13-16(11-12-17(20)22(21)24)28-23(25)15-7-3-2-4-8-15/h2-10,14,16-17,20H,11-13H2,1H3.
What are the key properties of [3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate?
[3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate has a molecular weight of 394.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate is sourced from PubChem (CID 78236582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).