ethane;[2-(formyloxymethyl)-2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] acetate

C19H24O8 — CID 142098837

IUPACethane;[2-(formyloxymethyl)-2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] acetate
SMILESCC.CC(=O)OCC(O)(CCOc1ccc2ccc(=O)oc2c1)COC=O
InChIInChI=1S/C17H18O8.C2H6/c1-12(19)24-10-17(21,9-22-11-18)6-7-23-14-4-2-13-3-5-16(20)25-15(13)8-14;1-2/h2-5,8,11,21H,6-7,9-10H2,1H3;1-2H3
InChIKeyPOTRJTUUYSFVNR-UHFFFAOYSA-N
MW380.39 g/mol
LogP2.06
Rot. Bonds9

About ethane;[2-(formyloxymethyl)-2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] acetate

ethane;[2-(formyloxymethyl)-2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] acetate (PubChem CID 142098837) has the molecular formula C19H24O8 and a molecular weight of 380.39 g/mol. Its IUPAC name is ethane;[2-(formyloxymethyl)-2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] acetate.

Molecular Properties

Compound Nameethane;[2-(formyloxymethyl)-2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] acetate
PubChem CID142098837
Molecular FormulaC19H24O8
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Nameethane;[2-(formyloxymethyl)-2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] acetate
SMILESCC.CC(=O)OCC(O)(CCOc1ccc2ccc(=O)oc2c1)COC=O
InChIInChI=1S/C17H18O8.C2H6/c1-12(19)24-10-17(21,9-22-11-18)6-7-23-14-4-2-13-3-5-16(20)25-15(13)8-14;1-2/h2-5,8,11,21H,6-7,9-10H2,1H3;1-2H3
InChIKeyPOTRJTUUYSFVNR-UHFFFAOYSA-N
XLogP2.06
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-hydroxy-2-methyl-4-(2-oxochromen-7-yl)oxybutyl] acetate
CID 58868597
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
N-[2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl]acetamide
CID 58868501
6-(2-oxochromen-7-yl)oxyhexanal
CID 11414285
2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
CID 162948387
7-(8-hydroxyoctoxy)chromen-2-one
CID 11300756
7-(6-hydroxyhexoxy)chromen-2-one
CID 11369034
7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202

Frequently Asked Questions

What is the IUPAC name of ethane;[2-(formyloxymethyl)-2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] acetate?
The IUPAC name of ethane;[2-(formyloxymethyl)-2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] acetate (CID 142098837) is ethane;[2-(formyloxymethyl)-2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] acetate.
What is the SMILES notation for ethane;[2-(formyloxymethyl)-2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] acetate?
The canonical SMILES for ethane;[2-(formyloxymethyl)-2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] acetate is CC.CC(=O)OCC(O)(CCOc1ccc2ccc(=O)oc2c1)COC=O.
What is the InChIKey of ethane;[2-(formyloxymethyl)-2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] acetate?
The InChIKey is POTRJTUUYSFVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O8.C2H6/c1-12(19)24-10-17(21,9-22-11-18)6-7-23-14-4-2-13-3-5-16(20)25-15(13)8-14;1-2/h2-5,8,11,21H,6-7,9-10H2,1H3;1-2H3.
What are the key properties of ethane;[2-(formyloxymethyl)-2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] acetate?
ethane;[2-(formyloxymethyl)-2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] acetate has a molecular weight of 380.39 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-(formyloxymethyl)-2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] acetate is sourced from PubChem (CID 142098837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).