(6-acetyl-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-5-yl) 4-methoxybenzoate

C22H24O6 — CID 11783942

IUPAC(6-acetyl-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-5-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c3c(cc(OC)c2C(C)=O)OC(C)(C)CC3)cc1
InChIInChI=1S/C22H24O6/c1-13(23)19-18(26-5)12-17-16(10-11-22(2,3)28-17)20(19)27-21(24)14-6-8-15(25-4)9-7-14/h6-9,12H,10-11H2,1-5H3
InChIKeyNSSHKZNTFRWPAH-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.23
Rot. Bonds5

About (6-acetyl-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-5-yl) 4-methoxybenzoate

(6-acetyl-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-5-yl) 4-methoxybenzoate (PubChem CID 11783942) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is (6-acetyl-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-5-yl) 4-methoxybenzoate.

Molecular Properties

Compound Name(6-acetyl-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-5-yl) 4-methoxybenzoate
PubChem CID11783942
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name(6-acetyl-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-5-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c3c(cc(OC)c2C(C)=O)OC(C)(C)CC3)cc1
InChIInChI=1S/C22H24O6/c1-13(23)19-18(26-5)12-17-16(10-11-22(2,3)28-17)20(19)27-21(24)14-6-8-15(25-4)9-7-14/h6-9,12H,10-11H2,1-5H3
InChIKeyNSSHKZNTFRWPAH-UHFFFAOYSA-N
XLogP4.23
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl) propanoate
CID 89221071
(3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate
CID 68802601
7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-ol
CID 10176661
(6-acetylnaphthalen-2-yl) 4-methoxybenzoate
CID 59109365
(2-acetyl-3,5-dimethoxyphenyl) naphthalene-2-carboxylate
CID 101020837
1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)ethanone
CID 66573258
[5-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl] acetate
CID 11726894
(4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate
CID 820017
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
[4-[[4'-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 89435955
[2-acetyl-3,5,6-trimethoxy-4-(methoxymethoxy)phenyl] 4-methoxybenzoate
CID 10526141
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223

Frequently Asked Questions

What is the IUPAC name of (6-acetyl-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-5-yl) 4-methoxybenzoate?
The IUPAC name of (6-acetyl-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-5-yl) 4-methoxybenzoate (CID 11783942) is (6-acetyl-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-5-yl) 4-methoxybenzoate.
What is the SMILES notation for (6-acetyl-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-5-yl) 4-methoxybenzoate?
The canonical SMILES for (6-acetyl-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-5-yl) 4-methoxybenzoate is COc1ccc(C(=O)Oc2c3c(cc(OC)c2C(C)=O)OC(C)(C)CC3)cc1.
What is the InChIKey of (6-acetyl-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-5-yl) 4-methoxybenzoate?
The InChIKey is NSSHKZNTFRWPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O6/c1-13(23)19-18(26-5)12-17-16(10-11-22(2,3)28-17)20(19)27-21(24)14-6-8-15(25-4)9-7-14/h6-9,12H,10-11H2,1-5H3.
What are the key properties of (6-acetyl-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-5-yl) 4-methoxybenzoate?
(6-acetyl-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-5-yl) 4-methoxybenzoate has a molecular weight of 384.43 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyl-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-5-yl) 4-methoxybenzoate is sourced from PubChem (CID 11783942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).