[2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxochromen-3-yl] 2-acetyloxybenzoate

C30H28O13 — CID 154945305

IUPAC[2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxochromen-3-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1c(-c2ccc(OCCO)c(OCCO)c2)oc2cc(OCCO)cc(O)c2c1=O
InChIInChI=1S/C30H28O13/c1-17(34)41-22-5-3-2-4-20(22)30(37)43-29-27(36)26-21(35)15-19(38-11-8-31)16-25(26)42-28(29)18-6-7-23(39-12-9-32)24(14-18)40-13-10-33/h2-7,14-16,31-33,35H,8-13H2,1H3
InChIKeyRTBJTIFASKRYBM-UHFFFAOYSA-N
MW596.54 g/mol
LogP2.42
Rot. Bonds13

About [2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxochromen-3-yl] 2-acetyloxybenzoate

[2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxochromen-3-yl] 2-acetyloxybenzoate (PubChem CID 154945305) has the molecular formula C30H28O13 and a molecular weight of 596.54 g/mol. Its IUPAC name is [2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxochromen-3-yl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxochromen-3-yl] 2-acetyloxybenzoate
PubChem CID154945305
Molecular FormulaC30H28O13
Molecular Weight596.54 g/mol
Exact Mass596.15
IUPAC Name[2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxochromen-3-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1c(-c2ccc(OCCO)c(OCCO)c2)oc2cc(OCCO)cc(O)c2c1=O
InChIInChI=1S/C30H28O13/c1-17(34)41-22-5-3-2-4-20(22)30(37)43-29-27(36)26-21(35)15-19(38-11-8-31)16-25(26)42-28(29)18-6-7-23(39-12-9-32)24(14-18)40-13-10-33/h2-7,14-16,31-33,35H,8-13H2,1H3
InChIKeyRTBJTIFASKRYBM-UHFFFAOYSA-N
XLogP2.42
TPSA191.42 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.54
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one
CID 171380544
[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate
CID 11607081
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11181398
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one
CID 145041816
2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 91406757
2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,5R)-3,4,5-trihydroxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 59873247
2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 97161179
2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 125181625
2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 131705964
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3-(2-methylpropoxy)-7-phenylmethoxychromen-4-one
CID 145041831
[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 42632023
[4-[5-acetyloxy-4-oxo-3,7-di(propanoyloxy)chromen-2-yl]-2-propanoyloxyphenyl] propanoate
CID 20728514

Frequently Asked Questions

What is the IUPAC name of [2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxochromen-3-yl] 2-acetyloxybenzoate?
The IUPAC name of [2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxochromen-3-yl] 2-acetyloxybenzoate (CID 154945305) is [2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxochromen-3-yl] 2-acetyloxybenzoate.
What is the SMILES notation for [2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxochromen-3-yl] 2-acetyloxybenzoate?
The canonical SMILES for [2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxochromen-3-yl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)Oc1c(-c2ccc(OCCO)c(OCCO)c2)oc2cc(OCCO)cc(O)c2c1=O.
What is the InChIKey of [2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxochromen-3-yl] 2-acetyloxybenzoate?
The InChIKey is RTBJTIFASKRYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O13/c1-17(34)41-22-5-3-2-4-20(22)30(37)43-29-27(36)26-21(35)15-19(38-11-8-31)16-25(26)42-28(29)18-6-7-23(39-12-9-32)24(14-18)40-13-10-33/h2-7,14-16,31-33,35H,8-13H2,1H3.
What are the key properties of [2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxochromen-3-yl] 2-acetyloxybenzoate?
[2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxochromen-3-yl] 2-acetyloxybenzoate has a molecular weight of 596.54 g/mol, XLogP of 2.42, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxochromen-3-yl] 2-acetyloxybenzoate is sourced from PubChem (CID 154945305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).