7-[[(2S)-5-(hydroxymethyl)-4-methyl-3-propoxyoxolan-2-yl]methoxy]-4-methylchromen-2-one

C20H26O6 — CID 170600746

IUPAC7-[[(2S)-5-(hydroxymethyl)-4-methyl-3-propoxyoxolan-2-yl]methoxy]-4-methylchromen-2-one
SMILESCCCOC1C(C)C(CO)O[C@H]1COc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C20H26O6/c1-4-7-23-20-13(3)17(10-21)25-18(20)11-24-14-5-6-15-12(2)8-19(22)26-16(15)9-14/h5-6,8-9,13,17-18,20-21H,4,7,10-11H2,1-3H3/t13?,17?,18-,20?/m0/s1
InChIKeyFLMMQYQNFFMPNP-OLZYVEHFSA-N
MW362.42 g/mol
LogP2.67
Rot. Bonds7

About 7-[[(2S)-5-(hydroxymethyl)-4-methyl-3-propoxyoxolan-2-yl]methoxy]-4-methylchromen-2-one

7-[[(2S)-5-(hydroxymethyl)-4-methyl-3-propoxyoxolan-2-yl]methoxy]-4-methylchromen-2-one (PubChem CID 170600746) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is 7-[[(2S)-5-(hydroxymethyl)-4-methyl-3-propoxyoxolan-2-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[(2S)-5-(hydroxymethyl)-4-methyl-3-propoxyoxolan-2-yl]methoxy]-4-methylchromen-2-one
PubChem CID170600746
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name7-[[(2S)-5-(hydroxymethyl)-4-methyl-3-propoxyoxolan-2-yl]methoxy]-4-methylchromen-2-one
SMILESCCCOC1C(C)C(CO)O[C@H]1COc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C20H26O6/c1-4-7-23-20-13(3)17(10-21)25-18(20)11-24-14-5-6-15-12(2)8-19(22)26-16(15)9-14/h5-6,8-9,13,17-18,20-21H,4,7,10-11H2,1-3H3/t13?,17?,18-,20?/m0/s1
InChIKeyFLMMQYQNFFMPNP-OLZYVEHFSA-N
XLogP2.67
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.67
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

7-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one;methanol
CID 160690147
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 71307163
7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 7576928
7-[(2S,5S)-5-[(2S,5S)-5-[(2S,5S)-5-[(2S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 131700671
N-cyclopropyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 2571495
7-[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 85471127
7-[(2R,3R,4S,5R,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 170274602
7-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 95162696
7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 124933662
7-[(2S,3R,4S,6S)-3-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4-methylchromen-2-one
CID 167510910

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S)-5-(hydroxymethyl)-4-methyl-3-propoxyoxolan-2-yl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[[(2S)-5-(hydroxymethyl)-4-methyl-3-propoxyoxolan-2-yl]methoxy]-4-methylchromen-2-one (CID 170600746) is 7-[[(2S)-5-(hydroxymethyl)-4-methyl-3-propoxyoxolan-2-yl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[(2S)-5-(hydroxymethyl)-4-methyl-3-propoxyoxolan-2-yl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[[(2S)-5-(hydroxymethyl)-4-methyl-3-propoxyoxolan-2-yl]methoxy]-4-methylchromen-2-one is CCCOC1C(C)C(CO)O[C@H]1COc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of 7-[[(2S)-5-(hydroxymethyl)-4-methyl-3-propoxyoxolan-2-yl]methoxy]-4-methylchromen-2-one?
The InChIKey is FLMMQYQNFFMPNP-OLZYVEHFSA-N. The full InChI is InChI=1S/C20H26O6/c1-4-7-23-20-13(3)17(10-21)25-18(20)11-24-14-5-6-15-12(2)8-19(22)26-16(15)9-14/h5-6,8-9,13,17-18,20-21H,4,7,10-11H2,1-3H3/t13?,17?,18-,20?/m0/s1.
What are the key properties of 7-[[(2S)-5-(hydroxymethyl)-4-methyl-3-propoxyoxolan-2-yl]methoxy]-4-methylchromen-2-one?
7-[[(2S)-5-(hydroxymethyl)-4-methyl-3-propoxyoxolan-2-yl]methoxy]-4-methylchromen-2-one has a molecular weight of 362.42 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S)-5-(hydroxymethyl)-4-methyl-3-propoxyoxolan-2-yl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 170600746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).