9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-(trideuteriomethoxy)furo[3,2-g]chromen-7-one

C17H18O7 — CID 171382402

IUPAC9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-(trideuteriomethoxy)furo[3,2-g]chromen-7-one
SMILES[2H]C([2H])([2H])Oc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12
InChIInChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1/i3D3
InChIKeyPKRPFNXROFUNDE-LMUHODJSSA-N
MW337.34 g/mol
LogP2.06
Rot. Bonds6

About 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-(trideuteriomethoxy)furo[3,2-g]chromen-7-one

9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-(trideuteriomethoxy)furo[3,2-g]chromen-7-one (PubChem CID 171382402) has the molecular formula C17H18O7 and a molecular weight of 337.34 g/mol. Its IUPAC name is 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-(trideuteriomethoxy)furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-(trideuteriomethoxy)furo[3,2-g]chromen-7-one
PubChem CID171382402
Molecular FormulaC17H18O7
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-(trideuteriomethoxy)furo[3,2-g]chromen-7-one
SMILES[2H]C([2H])([2H])Oc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12
InChIInChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1/i3D3
InChIKeyPKRPFNXROFUNDE-LMUHODJSSA-N
XLogP2.06
TPSA102.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-(trideuteriomethoxy)furo[3,2-g]chromen-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 162987520
6-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-methoxyfuro[2,3-h]chromen-2-one
CID 15596587
9-[(2S)-3-chloro-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
CID 163042488
9-[2-hydroxy-3-[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
CID 10985146
9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
CID 70697917
4-(2-hydroxy-3-methoxy-3-methylbutoxy)-9-methoxyfuro[3,2-g]chromen-7-one
CID 102165492
9-[(2R)-2-hydroxy-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 10674926
9-[(2R)-3-chloro-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 91885198
9-[(2R)-2-hydroxy-3-[(2R)-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 102412646
9-[[(2S,4R)-9'-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
CID 10769724
1-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-3-methylbutane-2,3-diol;hydrochloride
CID 24835893
[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] acetate
CID 162940098

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-(trideuteriomethoxy)furo[3,2-g]chromen-7-one?
The IUPAC name of 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-(trideuteriomethoxy)furo[3,2-g]chromen-7-one (CID 171382402) is 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-(trideuteriomethoxy)furo[3,2-g]chromen-7-one.
What is the SMILES notation for 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-(trideuteriomethoxy)furo[3,2-g]chromen-7-one?
The canonical SMILES for 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-(trideuteriomethoxy)furo[3,2-g]chromen-7-one is [2H]C([2H])([2H])Oc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12.
What is the InChIKey of 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-(trideuteriomethoxy)furo[3,2-g]chromen-7-one?
The InChIKey is PKRPFNXROFUNDE-LMUHODJSSA-N. The full InChI is InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1/i3D3.
What are the key properties of 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-(trideuteriomethoxy)furo[3,2-g]chromen-7-one?
9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-(trideuteriomethoxy)furo[3,2-g]chromen-7-one has a molecular weight of 337.34 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-(trideuteriomethoxy)furo[3,2-g]chromen-7-one is sourced from PubChem (CID 171382402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).