6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one

C16H20O5 — CID 101119214

IUPAC6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one
SMILESCOc1cc2oc(=O)ccc2cc1C[C@H](O)C(C)(C)OC
InChIInChI=1S/C16H20O5/c1-16(2,20-4)14(17)8-11-7-10-5-6-15(18)21-13(10)9-12(11)19-3/h5-7,9,14,17H,8H2,1-4H3/t14-/m0/s1
InChIKeyDMWGHNQNZLYMJE-AWEZNQCLSA-N
MW292.33 g/mol
LogP2.13
Rot. Bonds5

About 6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one

6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one (PubChem CID 101119214) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one
PubChem CID101119214
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one
SMILESCOc1cc2oc(=O)ccc2cc1C[C@H](O)C(C)(C)OC
InChIInChI=1S/C16H20O5/c1-16(2,20-4)14(17)8-11-7-10-5-6-15(18)21-13(10)9-12(11)19-3/h5-7,9,14,17H,8H2,1-4H3/t14-/m0/s1
InChIKeyDMWGHNQNZLYMJE-AWEZNQCLSA-N
XLogP2.13
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-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

6-(3-hydroxy-2-methoxy-3-methylbutyl)-7-methoxychromen-2-one
CID 162970298
[6-[(2R)-2,3-dihydroxy-3-methylbutyl]-2-oxochromen-7-yl] acetate
CID 163066126
6,7-dimethoxychromen-2-one
CID 159563577
7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one
CID 26176668
sodium;6,7-dimethoxychromen-2-one;chloride
CID 174522152
7-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]chromen-2-one
CID 14212556
(6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate
CID 155292895
6,7-diethylchromen-2-one
CID 90255356
6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one
CID 163036838
7-hydroxychromen-2-one;7-hydroxy-6-methoxychromen-2-one
CID 158863716
(7-methoxy-2-oxochromen-6-yl) hydrogen sulfate
CID 163085757
[(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbutanoate
CID 23259941

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one?
The IUPAC name of 6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one (CID 101119214) is 6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one.
What is the SMILES notation for 6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one?
The canonical SMILES for 6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one is COc1cc2oc(=O)ccc2cc1C[C@H](O)C(C)(C)OC.
What is the InChIKey of 6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one?
The InChIKey is DMWGHNQNZLYMJE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20O5/c1-16(2,20-4)14(17)8-11-7-10-5-6-15(18)21-13(10)9-12(11)19-3/h5-7,9,14,17H,8H2,1-4H3/t14-/m0/s1.
What are the key properties of 6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one?
6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one has a molecular weight of 292.33 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one is sourced from PubChem (CID 101119214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).