[7-methoxy-2,2-dimethyl-3-(2-methylcyclohexa-1,5-dien-1-yl)chromen-4-yl] acetate

C21H24O4 — CID 177232412

IUPAC[7-methoxy-2,2-dimethyl-3-(2-methylcyclohexa-1,5-dien-1-yl)chromen-4-yl] acetate
SMILESCOc1ccc2c(c1)OC(C)(C)C(C1=C(C)CCC=C1)=C2OC(C)=O
InChIInChI=1S/C21H24O4/c1-13-8-6-7-9-16(13)19-20(24-14(2)22)17-11-10-15(23-5)12-18(17)25-21(19,3)4/h7,9-12H,6,8H2,1-5H3
InChIKeyUNACBVIAYCXUOR-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.81
Rot. Bonds3

About [7-methoxy-2,2-dimethyl-3-(2-methylcyclohexa-1,5-dien-1-yl)chromen-4-yl] acetate

[7-methoxy-2,2-dimethyl-3-(2-methylcyclohexa-1,5-dien-1-yl)chromen-4-yl] acetate (PubChem CID 177232412) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is [7-methoxy-2,2-dimethyl-3-(2-methylcyclohexa-1,5-dien-1-yl)chromen-4-yl] acetate.

Molecular Properties

Compound Name[7-methoxy-2,2-dimethyl-3-(2-methylcyclohexa-1,5-dien-1-yl)chromen-4-yl] acetate
PubChem CID177232412
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name[7-methoxy-2,2-dimethyl-3-(2-methylcyclohexa-1,5-dien-1-yl)chromen-4-yl] acetate
SMILESCOc1ccc2c(c1)OC(C)(C)C(C1=C(C)CCC=C1)=C2OC(C)=O
InChIInChI=1S/C21H24O4/c1-13-8-6-7-9-16(13)19-20(24-14(2)22)17-11-10-15(23-5)12-18(17)25-21(19,3)4/h7,9-12H,6,8H2,1-5H3
InChIKeyUNACBVIAYCXUOR-UHFFFAOYSA-N
XLogP4.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-methoxy-2,2-dimethyl-3-(2-methylcyclohexa-1,5-dien-1-yl)chromen-4-yl] acetate?
The IUPAC name of [7-methoxy-2,2-dimethyl-3-(2-methylcyclohexa-1,5-dien-1-yl)chromen-4-yl] acetate (CID 177232412) is [7-methoxy-2,2-dimethyl-3-(2-methylcyclohexa-1,5-dien-1-yl)chromen-4-yl] acetate.
What is the SMILES notation for [7-methoxy-2,2-dimethyl-3-(2-methylcyclohexa-1,5-dien-1-yl)chromen-4-yl] acetate?
The canonical SMILES for [7-methoxy-2,2-dimethyl-3-(2-methylcyclohexa-1,5-dien-1-yl)chromen-4-yl] acetate is COc1ccc2c(c1)OC(C)(C)C(C1=C(C)CCC=C1)=C2OC(C)=O.
What is the InChIKey of [7-methoxy-2,2-dimethyl-3-(2-methylcyclohexa-1,5-dien-1-yl)chromen-4-yl] acetate?
The InChIKey is UNACBVIAYCXUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-13-8-6-7-9-16(13)19-20(24-14(2)22)17-11-10-15(23-5)12-18(17)25-21(19,3)4/h7,9-12H,6,8H2,1-5H3.
What are the key properties of [7-methoxy-2,2-dimethyl-3-(2-methylcyclohexa-1,5-dien-1-yl)chromen-4-yl] acetate?
[7-methoxy-2,2-dimethyl-3-(2-methylcyclohexa-1,5-dien-1-yl)chromen-4-yl] acetate has a molecular weight of 340.42 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-2,2-dimethyl-3-(2-methylcyclohexa-1,5-dien-1-yl)chromen-4-yl] acetate is sourced from PubChem (CID 177232412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).