[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl undecanoate

C26H36O10 — CID 78143873

IUPAC[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl undecanoate
SMILESCCCCCCCCCCC(=O)OCC1OC(Oc2cc3ccc(=O)oc3cc2O)C(O)C(O)C1O
InChIInChI=1S/C26H36O10/c1-2-3-4-5-6-7-8-9-10-21(28)33-15-20-23(30)24(31)25(32)26(36-20)35-19-13-16-11-12-22(29)34-18(16)14-17(19)27/h11-14,20,23-27,30-32H,2-10,15H2,1H3
InChIKeyCXQIGCPNBMXTPT-UHFFFAOYSA-N
MW508.56 g/mol
LogP2.76
Rot. Bonds13

About [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl undecanoate

[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl undecanoate (PubChem CID 78143873) has the molecular formula C26H36O10 and a molecular weight of 508.56 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl undecanoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl undecanoate
PubChem CID78143873
Molecular FormulaC26H36O10
Molecular Weight508.56 g/mol
Exact Mass508.23
IUPAC Name[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl undecanoate
SMILESCCCCCCCCCCC(=O)OCC1OC(Oc2cc3ccc(=O)oc3cc2O)C(O)C(O)C1O
InChIInChI=1S/C26H36O10/c1-2-3-4-5-6-7-8-9-10-21(28)33-15-20-23(30)24(31)25(32)26(36-20)35-19-13-16-11-12-22(29)34-18(16)14-17(19)27/h11-14,20,23-27,30-32H,2-10,15H2,1H3
InChIKeyCXQIGCPNBMXTPT-UHFFFAOYSA-N
XLogP2.76
TPSA155.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 7064536
bis(7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one);trihydrate
CID 131675424
7-hydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;hydrate
CID 24747692
6-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxychromen-2-one
CID 124924117
[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 73307032
(2S)-2-amino-3-methylbutanoic acid;7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 87130684
7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;prop-1-en-2-olate
CID 86737088
[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl nonadecanoate
CID 71716160
7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
CID 53484087
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl octanoate
CID 122216450
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl undecanoate?
The IUPAC name of [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl undecanoate (CID 78143873) is [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl undecanoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl undecanoate?
The canonical SMILES for [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl undecanoate is CCCCCCCCCCC(=O)OCC1OC(Oc2cc3ccc(=O)oc3cc2O)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl undecanoate?
The InChIKey is CXQIGCPNBMXTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O10/c1-2-3-4-5-6-7-8-9-10-21(28)33-15-20-23(30)24(31)25(32)26(36-20)35-19-13-16-11-12-22(29)34-18(16)14-17(19)27/h11-14,20,23-27,30-32H,2-10,15H2,1H3.
What are the key properties of [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl undecanoate?
[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl undecanoate has a molecular weight of 508.56 g/mol, XLogP of 2.76, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl undecanoate is sourced from PubChem (CID 78143873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).