[5-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl] acetate

C19H26O4 — CID 11726894

IUPAC[5-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl] acetate
SMILESCOc1c2c(cc(CC=C(C)C)c1OC(C)=O)OC(C)(C)CC2
InChIInChI=1S/C19H26O4/c1-12(2)7-8-14-11-16-15(9-10-19(4,5)23-16)18(21-6)17(14)22-13(3)20/h7,11H,8-10H2,1-6H3
InChIKeyZFKNRLLYNPKKMM-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.23
Rot. Bonds4

About [5-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl] acetate

[5-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl] acetate (PubChem CID 11726894) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is [5-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[5-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl] acetate
PubChem CID11726894
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name[5-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl] acetate
SMILESCOc1c2c(cc(CC=C(C)C)c1OC(C)=O)OC(C)(C)CC2
InChIInChI=1S/C19H26O4/c1-12(2)7-8-14-11-16-15(9-10-19(4,5)23-16)18(21-6)17(14)22-13(3)20/h7,11H,8-10H2,1-6H3
InChIKeyZFKNRLLYNPKKMM-UHFFFAOYSA-N
XLogP4.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6-acetyl-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-5-yl) 4-methoxybenzoate
CID 11783942
methyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate
CID 44584092
2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 71753734
(3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate
CID 68802601
(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) (2S)-2-amino-3-methoxypropanoate
CID 162236159
(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl) propanoate
CID 89221071
(2S)-7-hydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-2,3-dihydrochromen-4-one
CID 155554871
(E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(3-methoxy-4-methylphenyl)prop-2-en-1-one
CID 118199631
2,2,5,6,7-pentamethyl-3,4-dihydrochromene
CID 58669353
[2-(bromomethyl)-2,4,6-trimethyl-3H-1-benzofuran-5-yl] acetate
CID 139788769
(3R)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 162874915
methyl 10-methoxy-2,2,8,8-tetramethyl-3,4,6,7-tetrahydropyrano[3,2-g]chromene-5-carboxylate
CID 851414

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [5-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl] acetate (CID 11726894) is [5-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [5-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [5-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl] acetate is COc1c2c(cc(CC=C(C)C)c1OC(C)=O)OC(C)(C)CC2.
What is the InChIKey of [5-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is ZFKNRLLYNPKKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-12(2)7-8-14-11-16-15(9-10-19(4,5)23-16)18(21-6)17(14)22-13(3)20/h7,11H,8-10H2,1-6H3.
What are the key properties of [5-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl] acetate?
[5-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 318.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 11726894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).