[(2S)-2-hydroxy-2-methyl-4-(2-oxochromen-7-yl)oxybutyl] acetate

C16H18O6 — CID 58868597

IUPAC[(2S)-2-hydroxy-2-methyl-4-(2-oxochromen-7-yl)oxybutyl] acetate
SMILESCC(=O)OC[C@@](C)(O)CCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C16H18O6/c1-11(17)21-10-16(2,19)7-8-20-13-5-3-12-4-6-15(18)22-14(12)9-13/h3-6,9,19H,7-8,10H2,1-2H3/t16-/m0/s1
InChIKeyBNFKKPAZDYYSMP-INIZCTEOSA-N
MW306.31 g/mol
LogP1.88
Rot. Bonds6

About [(2S)-2-hydroxy-2-methyl-4-(2-oxochromen-7-yl)oxybutyl] acetate

[(2S)-2-hydroxy-2-methyl-4-(2-oxochromen-7-yl)oxybutyl] acetate (PubChem CID 58868597) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-methyl-4-(2-oxochromen-7-yl)oxybutyl] acetate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-methyl-4-(2-oxochromen-7-yl)oxybutyl] acetate
PubChem CID58868597
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name[(2S)-2-hydroxy-2-methyl-4-(2-oxochromen-7-yl)oxybutyl] acetate
SMILESCC(=O)OC[C@@](C)(O)CCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C16H18O6/c1-11(17)21-10-16(2,19)7-8-20-13-5-3-12-4-6-15(18)22-14(12)9-13/h3-6,9,19H,7-8,10H2,1-2H3/t16-/m0/s1
InChIKeyBNFKKPAZDYYSMP-INIZCTEOSA-N
XLogP1.88
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.88
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

ethane;[2-(formyloxymethyl)-2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] acetate
CID 142098837
7-[3,4-dihydroxy-3-(hydroxymethyl)butoxy]chromen-2-one
CID 12066855
7-(2-aminoethoxy)chromen-2-one
CID 82506816
7-[2-(3,4-dimethylphenoxy)ethoxy]chromen-2-one
CID 2384022
7-[2-(4-propoxyphenoxy)ethoxy]chromen-2-one
CID 112775413
ethyl 5-(2-oxochromen-7-yl)oxypentanoate
CID 10401949
7-[(3R)-5-[(1R,3S,6S)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-hydroxy-3-methylpentoxy]chromen-2-one
CID 162940368
N-[2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl]acetamide
CID 58868501
7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202
7-(8-hydroxyoctoxy)chromen-2-one
CID 11300756
7-(6-hydroxyhexoxy)chromen-2-one
CID 11369034
ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
CID 88715232

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-methyl-4-(2-oxochromen-7-yl)oxybutyl] acetate?
The IUPAC name of [(2S)-2-hydroxy-2-methyl-4-(2-oxochromen-7-yl)oxybutyl] acetate (CID 58868597) is [(2S)-2-hydroxy-2-methyl-4-(2-oxochromen-7-yl)oxybutyl] acetate.
What is the SMILES notation for [(2S)-2-hydroxy-2-methyl-4-(2-oxochromen-7-yl)oxybutyl] acetate?
The canonical SMILES for [(2S)-2-hydroxy-2-methyl-4-(2-oxochromen-7-yl)oxybutyl] acetate is CC(=O)OC[C@@](C)(O)CCOc1ccc2ccc(=O)oc2c1.
What is the InChIKey of [(2S)-2-hydroxy-2-methyl-4-(2-oxochromen-7-yl)oxybutyl] acetate?
The InChIKey is BNFKKPAZDYYSMP-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18O6/c1-11(17)21-10-16(2,19)7-8-20-13-5-3-12-4-6-15(18)22-14(12)9-13/h3-6,9,19H,7-8,10H2,1-2H3/t16-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-2-methyl-4-(2-oxochromen-7-yl)oxybutyl] acetate?
[(2S)-2-hydroxy-2-methyl-4-(2-oxochromen-7-yl)oxybutyl] acetate has a molecular weight of 306.31 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-methyl-4-(2-oxochromen-7-yl)oxybutyl] acetate is sourced from PubChem (CID 58868597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).