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

C16H20O5 — CID 162970298

IUPAC6-(3-hydroxy-2-methoxy-3-methylbutyl)-7-methoxychromen-2-one
SMILESCOc1cc2oc(=O)ccc2cc1CC(OC)C(C)(C)O
InChIInChI=1S/C16H20O5/c1-16(2,18)14(20-4)8-11-7-10-5-6-15(17)21-13(10)9-12(11)19-3/h5-7,9,14,18H,8H2,1-4H3
InChIKeyBJKLRKFULSVNGY-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.13
Rot. Bonds5

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

6-(3-hydroxy-2-methoxy-3-methylbutyl)-7-methoxychromen-2-one (PubChem CID 162970298) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 6-(3-hydroxy-2-methoxy-3-methylbutyl)-7-methoxychromen-2-one.

Molecular Properties

Compound Name6-(3-hydroxy-2-methoxy-3-methylbutyl)-7-methoxychromen-2-one
PubChem CID162970298
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name6-(3-hydroxy-2-methoxy-3-methylbutyl)-7-methoxychromen-2-one
SMILESCOc1cc2oc(=O)ccc2cc1CC(OC)C(C)(C)O
InChIInChI=1S/C16H20O5/c1-16(2,18)14(20-4)8-11-7-10-5-6-15(17)21-13(10)9-12(11)19-3/h5-7,9,14,18H,8H2,1-4H3
InChIKeyBJKLRKFULSVNGY-UHFFFAOYSA-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'}

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Related Compounds

6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one
CID 101119214
7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one
CID 26176668
[6-[(2R)-2,3-dihydroxy-3-methylbutyl]-2-oxochromen-7-yl] acetate
CID 163066126
6,7-dimethoxychromen-2-one
CID 159563577
sodium;6,7-dimethoxychromen-2-one;chloride
CID 174522152
[(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbutanoate
CID 23259941
6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one
CID 163036838
7-hydroxy-6-[3-hydroxy-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one
CID 162961091
[(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] pent-3-enoate
CID 163023530
[(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 2-methylbut-2-enoate
CID 162864637
(6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate
CID 155292895
6,7-diethylchromen-2-one
CID 90255356

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxy-2-methoxy-3-methylbutyl)-7-methoxychromen-2-one?
The IUPAC name of 6-(3-hydroxy-2-methoxy-3-methylbutyl)-7-methoxychromen-2-one (CID 162970298) is 6-(3-hydroxy-2-methoxy-3-methylbutyl)-7-methoxychromen-2-one.
What is the SMILES notation for 6-(3-hydroxy-2-methoxy-3-methylbutyl)-7-methoxychromen-2-one?
The canonical SMILES for 6-(3-hydroxy-2-methoxy-3-methylbutyl)-7-methoxychromen-2-one is COc1cc2oc(=O)ccc2cc1CC(OC)C(C)(C)O.
What is the InChIKey of 6-(3-hydroxy-2-methoxy-3-methylbutyl)-7-methoxychromen-2-one?
The InChIKey is BJKLRKFULSVNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-16(2,18)14(20-4)8-11-7-10-5-6-15(17)21-13(10)9-12(11)19-3/h5-7,9,14,18H,8H2,1-4H3.
What are the key properties of 6-(3-hydroxy-2-methoxy-3-methylbutyl)-7-methoxychromen-2-one?
6-(3-hydroxy-2-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-(3-hydroxy-2-methoxy-3-methylbutyl)-7-methoxychromen-2-one is sourced from PubChem (CID 162970298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).