[2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl] sulfite

C20H17O12S- — CID 162841287

IUPAC[2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl] sulfite
SMILESO=c1cc(-c2ccc(O)cc2)oc2c(O)c(OC3OCC(O)C(O)C3OS(=O)[O-])cc(O)c12
InChIInChI=1S/C20H18O12S/c21-9-3-1-8(2-4-9)13-5-10(22)15-11(23)6-14(17(26)18(15)30-13)31-20-19(32-33(27)28)16(25)12(24)7-29-20/h1-6,12,16,19-21,23-26H,7H2,(H,27,28)/p-1
InChIKeyVLISWZHUHLNAGP-UHFFFAOYSA-M
MW481.41 g/mol
LogP0.21
Rot. Bonds5

About [2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl] sulfite

[2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl] sulfite (PubChem CID 162841287) has the molecular formula C20H17O12S- and a molecular weight of 481.41 g/mol. Its IUPAC name is [2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl] sulfite.

Molecular Properties

Compound Name[2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl] sulfite
PubChem CID162841287
Molecular FormulaC20H17O12S-
Molecular Weight481.41 g/mol
Exact Mass481.04
IUPAC Name[2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl] sulfite
SMILESO=c1cc(-c2ccc(O)cc2)oc2c(O)c(OC3OCC(O)C(O)C3OS(=O)[O-])cc(O)c12
InChIInChI=1S/C20H18O12S/c21-9-3-1-8(2-4-9)13-5-10(22)15-11(23)6-14(17(26)18(15)30-13)31-20-19(32-33(27)28)16(25)12(24)7-29-20/h1-6,12,16,19-21,23-26H,7H2,(H,27,28)/p-1
InChIKeyVLISWZHUHLNAGP-UHFFFAOYSA-M
XLogP0.21
TPSA199.18 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.41
LogP ≤ 50.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-6-[(5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 154828302
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 102577495
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 102577496
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-8-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 95223184
5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one
CID 162973817
2-[3,4-dihydroxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
CID 162981007
8-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 74977784
2-(3,4-dihydroxyphenyl)-7-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxychromen-4-one
CID 59991321
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 162918965
[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163057819
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 74977846
[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-[3-[3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoate
CID 162871735

Frequently Asked Questions

What is the IUPAC name of [2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl] sulfite?
The IUPAC name of [2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl] sulfite (CID 162841287) is [2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl] sulfite.
What is the SMILES notation for [2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl] sulfite?
The canonical SMILES for [2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl] sulfite is O=c1cc(-c2ccc(O)cc2)oc2c(O)c(OC3OCC(O)C(O)C3OS(=O)[O-])cc(O)c12.
What is the InChIKey of [2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl] sulfite?
The InChIKey is VLISWZHUHLNAGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18O12S/c21-9-3-1-8(2-4-9)13-5-10(22)15-11(23)6-14(17(26)18(15)30-13)31-20-19(32-33(27)28)16(25)12(24)7-29-20/h1-6,12,16,19-21,23-26H,7H2,(H,27,28)/p-1.
What are the key properties of [2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl] sulfite?
[2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl] sulfite has a molecular weight of 481.41 g/mol, XLogP of 0.21, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl] sulfite is sourced from PubChem (CID 162841287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).