[(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbutanoate

C20H26O7 — CID 23259941

IUPAC[(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@@H]([C@H](O)c1cc2ccc(=O)oc2cc1OC)C(C)(C)O
InChIInChI=1S/C20H26O7/c1-6-11(2)19(23)27-18(20(3,4)24)17(22)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h7-11,17-18,22,24H,6H2,1-5H3/t11?,17-,18+/m1/s1
InChIKeyLEQFGQJFFOQFOZ-CIAGWNDSSA-N
MW378.42 g/mol
LogP2.56
Rot. Bonds7

About [(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbutanoate

[(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbutanoate (PubChem CID 23259941) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is [(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbutanoate
PubChem CID23259941
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name[(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@@H]([C@H](O)c1cc2ccc(=O)oc2cc1OC)C(C)(C)O
InChIInChI=1S/C20H26O7/c1-6-11(2)19(23)27-18(20(3,4)24)17(22)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h7-11,17-18,22,24H,6H2,1-5H3/t11?,17-,18+/m1/s1
InChIKeyLEQFGQJFFOQFOZ-CIAGWNDSSA-N
XLogP2.56
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbutanoate?
The IUPAC name of [(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbutanoate (CID 23259941) is [(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbutanoate?
The canonical SMILES for [(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbutanoate is CCC(C)C(=O)O[C@@H]([C@H](O)c1cc2ccc(=O)oc2cc1OC)C(C)(C)O.
What is the InChIKey of [(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbutanoate?
The InChIKey is LEQFGQJFFOQFOZ-CIAGWNDSSA-N. The full InChI is InChI=1S/C20H26O7/c1-6-11(2)19(23)27-18(20(3,4)24)17(22)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h7-11,17-18,22,24H,6H2,1-5H3/t11?,17-,18+/m1/s1.
What are the key properties of [(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbutanoate?
[(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbutanoate has a molecular weight of 378.42 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 23259941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).