3,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one

C13H16O4 — CID 70492081

IUPAC3,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one
SMILESCOc1ccc2c(c1)OC(C)(C)C(OC)C2=O
InChIInChI=1S/C13H16O4/c1-13(2)12(16-4)11(14)9-6-5-8(15-3)7-10(9)17-13/h5-7,12H,1-4H3
InChIKeyYWEHAZRSHNPICY-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.06
Rot. Bonds2

About 3,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one

3,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one (PubChem CID 70492081) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name3,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one
PubChem CID70492081
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one
SMILESCOc1ccc2c(c1)OC(C)(C)C(OC)C2=O
InChIInChI=1S/C13H16O4/c1-13(2)12(16-4)11(14)9-6-5-8(15-3)7-10(9)17-13/h5-7,12H,1-4H3
InChIKeyYWEHAZRSHNPICY-UHFFFAOYSA-N
XLogP2.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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7-methoxy-2,2-dimethylchromene-4-carbaldehyde
CID 11042200
(6aR,11aR)-3,8,9-trimethoxy-6,6-dimethyl-6a,11a-dihydroindeno[1,2-c]chromen-11-one
CID 42611874
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CID 91064588
6-methoxy-1-benzofuran-3-one
CID 585368
(2S)-6-methoxy-2-[(2R)-6-methoxy-3-oxo-2-phenyl-1-benzofuran-2-yl]-2-phenyl-1-benzofuran-3-one
CID 11826912
(3S)-7-methoxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one;(3R)-7-methoxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 139082868
8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one
CID 102049944
(1aR,7aS)-4-methoxy-1a-methyl-7a-phenyloxireno[2,3-b]chromen-7-one
CID 1276783
(2R)-2-(difluoromethyl)-2-hydroxy-7-methoxy-3H-chromen-4-one
CID 691652
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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one?
The IUPAC name of 3,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one (CID 70492081) is 3,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one.
What is the SMILES notation for 3,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one?
The canonical SMILES for 3,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one is COc1ccc2c(c1)OC(C)(C)C(OC)C2=O.
What is the InChIKey of 3,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one?
The InChIKey is YWEHAZRSHNPICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2)12(16-4)11(14)9-6-5-8(15-3)7-10(9)17-13/h5-7,12H,1-4H3.
What are the key properties of 3,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one?
3,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one has a molecular weight of 236.27 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one is sourced from PubChem (CID 70492081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).