7-methoxy-2,2-dimethyl-10a-(trifluoromethyl)-3H-pyrano[2,3-b]chromen-4-one

C16H15F3O4 — CID 11659904

IUPAC7-methoxy-2,2-dimethyl-10a-(trifluoromethyl)-3H-pyrano[2,3-b]chromen-4-one
SMILESCOc1ccc2c(c1)C=C1C(=O)CC(C)(C)OC1(C(F)(F)F)O2
InChIInChI=1S/C16H15F3O4/c1-14(2)8-12(20)11-7-9-6-10(21-3)4-5-13(9)22-15(11,23-14)16(17,18)19/h4-7H,8H2,1-3H3
InChIKeyHULMKZDMAWZPJW-UHFFFAOYSA-N
MW328.29 g/mol
LogP3.50
Rot. Bonds1

About 7-methoxy-2,2-dimethyl-10a-(trifluoromethyl)-3H-pyrano[2,3-b]chromen-4-one

7-methoxy-2,2-dimethyl-10a-(trifluoromethyl)-3H-pyrano[2,3-b]chromen-4-one (PubChem CID 11659904) has the molecular formula C16H15F3O4 and a molecular weight of 328.29 g/mol. Its IUPAC name is 7-methoxy-2,2-dimethyl-10a-(trifluoromethyl)-3H-pyrano[2,3-b]chromen-4-one.

Molecular Properties

Compound Name7-methoxy-2,2-dimethyl-10a-(trifluoromethyl)-3H-pyrano[2,3-b]chromen-4-one
PubChem CID11659904
Molecular FormulaC16H15F3O4
Molecular Weight328.29 g/mol
Exact Mass328.09
IUPAC Name7-methoxy-2,2-dimethyl-10a-(trifluoromethyl)-3H-pyrano[2,3-b]chromen-4-one
SMILESCOc1ccc2c(c1)C=C1C(=O)CC(C)(C)OC1(C(F)(F)F)O2
InChIInChI=1S/C16H15F3O4/c1-14(2)8-12(20)11-7-9-6-10(21-3)4-5-13(9)22-15(11,23-14)16(17,18)19/h4-7H,8H2,1-3H3
InChIKeyHULMKZDMAWZPJW-UHFFFAOYSA-N
XLogP3.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,19-dimethoxy-2,23-dioxapentacyclo[13.8.0.01,10.03,8.017,22]tricosa-3(8),4,6,9,15,17(22),18,20-octaene
CID 139179150
2-ethyl-6-methoxy-2-methyl-3H-chromen-4-one
CID 114673827
(2R)-2-(difluoromethyl)-2-hydroxy-6-methoxy-3H-chromen-4-one
CID 871802
(3aR)-7-methoxy-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one
CID 139067197
N-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805242
ethyl 2,2-difluoro-6-methoxychromene-3-carboxylate
CID 102225579
6-methoxy-2-methyl-2-propyl-3H-chromen-4-one
CID 114673953
2-ethyl-6-methoxy-2-(methoxymethyl)-3H-chromen-4-one
CID 114673860
(NE)-N-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)hydroxylamine
CID 52985857
(3R,4S,4aR)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one
CID 11572462
(2R)-2-hydroxy-7-methoxy-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one
CID 744444
(3R,4S,4aS)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one
CID 11579782

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2,2-dimethyl-10a-(trifluoromethyl)-3H-pyrano[2,3-b]chromen-4-one?
The IUPAC name of 7-methoxy-2,2-dimethyl-10a-(trifluoromethyl)-3H-pyrano[2,3-b]chromen-4-one (CID 11659904) is 7-methoxy-2,2-dimethyl-10a-(trifluoromethyl)-3H-pyrano[2,3-b]chromen-4-one.
What is the SMILES notation for 7-methoxy-2,2-dimethyl-10a-(trifluoromethyl)-3H-pyrano[2,3-b]chromen-4-one?
The canonical SMILES for 7-methoxy-2,2-dimethyl-10a-(trifluoromethyl)-3H-pyrano[2,3-b]chromen-4-one is COc1ccc2c(c1)C=C1C(=O)CC(C)(C)OC1(C(F)(F)F)O2.
What is the InChIKey of 7-methoxy-2,2-dimethyl-10a-(trifluoromethyl)-3H-pyrano[2,3-b]chromen-4-one?
The InChIKey is HULMKZDMAWZPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O4/c1-14(2)8-12(20)11-7-9-6-10(21-3)4-5-13(9)22-15(11,23-14)16(17,18)19/h4-7H,8H2,1-3H3.
What are the key properties of 7-methoxy-2,2-dimethyl-10a-(trifluoromethyl)-3H-pyrano[2,3-b]chromen-4-one?
7-methoxy-2,2-dimethyl-10a-(trifluoromethyl)-3H-pyrano[2,3-b]chromen-4-one has a molecular weight of 328.29 g/mol, XLogP of 3.50, 1 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-10a-(trifluoromethyl)-3H-pyrano[2,3-b]chromen-4-one is sourced from PubChem (CID 11659904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).