8-[(3S)-4-hydroxy-3-methylbutoxy]-5,7-dimethoxychromen-2-one

C16H20O6 — CID 163039145

IUPAC8-[(3S)-4-hydroxy-3-methylbutoxy]-5,7-dimethoxychromen-2-one
SMILESCOc1cc(OC)c2ccc(=O)oc2c1OCC[C@H](C)CO
InChIInChI=1S/C16H20O6/c1-10(9-17)6-7-21-16-13(20-3)8-12(19-2)11-4-5-14(18)22-15(11)16/h4-5,8,10,17H,6-7,9H2,1-3H3/t10-/m0/s1
InChIKeySGGDZIIGURPMAE-JTQLQIEISA-N
MW308.33 g/mol
LogP2.21
Rot. Bonds7

About 8-[(3S)-4-hydroxy-3-methylbutoxy]-5,7-dimethoxychromen-2-one

8-[(3S)-4-hydroxy-3-methylbutoxy]-5,7-dimethoxychromen-2-one (PubChem CID 163039145) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 8-[(3S)-4-hydroxy-3-methylbutoxy]-5,7-dimethoxychromen-2-one.

Molecular Properties

Compound Name8-[(3S)-4-hydroxy-3-methylbutoxy]-5,7-dimethoxychromen-2-one
PubChem CID163039145
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name8-[(3S)-4-hydroxy-3-methylbutoxy]-5,7-dimethoxychromen-2-one
SMILESCOc1cc(OC)c2ccc(=O)oc2c1OCC[C@H](C)CO
InChIInChI=1S/C16H20O6/c1-10(9-17)6-7-21-16-13(20-3)8-12(19-2)11-4-5-14(18)22-15(11)16/h4-5,8,10,17H,6-7,9H2,1-3H3/t10-/m0/s1
InChIKeySGGDZIIGURPMAE-JTQLQIEISA-N
XLogP2.21
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyphenoxy)-2-methylbutan-1-ol
CID 66060440
8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxychromen-2-one
CID 162965351
7-methoxy-5-(3-methylbutoxy)chromen-2-one
CID 15411432
5,7-dimethoxy-8-[3-pyrrolidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one
CID 16746269
7,8-bis[2-(2-hydroxyethoxy)ethoxy]-4-methylchromen-2-one
CID 25146352
8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one
CID 12772889
6-hydroxy-5,7,8-trimethoxychromen-2-one
CID 86221763
8-(hydroxymethyl)-7-methoxychromen-2-one
CID 1051542
5,7-dimethoxy-6-(3-methylbutyl)chromen-2-one
CID 90655370
(10S)-10-hydroxy-5-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one
CID 102216544
7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one
CID 163041260
6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 5318566

Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-4-hydroxy-3-methylbutoxy]-5,7-dimethoxychromen-2-one?
The IUPAC name of 8-[(3S)-4-hydroxy-3-methylbutoxy]-5,7-dimethoxychromen-2-one (CID 163039145) is 8-[(3S)-4-hydroxy-3-methylbutoxy]-5,7-dimethoxychromen-2-one.
What is the SMILES notation for 8-[(3S)-4-hydroxy-3-methylbutoxy]-5,7-dimethoxychromen-2-one?
The canonical SMILES for 8-[(3S)-4-hydroxy-3-methylbutoxy]-5,7-dimethoxychromen-2-one is COc1cc(OC)c2ccc(=O)oc2c1OCC[C@H](C)CO.
What is the InChIKey of 8-[(3S)-4-hydroxy-3-methylbutoxy]-5,7-dimethoxychromen-2-one?
The InChIKey is SGGDZIIGURPMAE-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20O6/c1-10(9-17)6-7-21-16-13(20-3)8-12(19-2)11-4-5-14(18)22-15(11)16/h4-5,8,10,17H,6-7,9H2,1-3H3/t10-/m0/s1.
What are the key properties of 8-[(3S)-4-hydroxy-3-methylbutoxy]-5,7-dimethoxychromen-2-one?
8-[(3S)-4-hydroxy-3-methylbutoxy]-5,7-dimethoxychromen-2-one has a molecular weight of 308.33 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-4-hydroxy-3-methylbutoxy]-5,7-dimethoxychromen-2-one is sourced from PubChem (CID 163039145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).