2-(2,5,6,11-tetrahydroxy-7,18-dimethyl-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl)acetic acid

C22H20O10 — CID 137071581

IUPAC2-(2,5,6,11-tetrahydroxy-7,18-dimethyl-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl)acetic acid
SMILESCC1OC(CC(=O)O)CC2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)C1OC(C)C2(O)C(O)C312
InChIInChI=1S/C22H20O10/c1-5-10-8(3-7(31-5)4-9(23)24)15(25)11-12(16(10)26)18(28)14-13(17(11)27)19-21(14)20(29)22(21,30)6(2)32-19/h5-7,19-20,27-30H,3-4H2,1-2H3,(H,23,24)
InChIKeyOFUVIAJJJMCDNJ-UHFFFAOYSA-N
MW444.39 g/mol
LogP0.24
Rot. Bonds2

About 2-(2,5,6,11-tetrahydroxy-7,18-dimethyl-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl)acetic acid

2-(2,5,6,11-tetrahydroxy-7,18-dimethyl-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl)acetic acid (PubChem CID 137071581) has the molecular formula C22H20O10 and a molecular weight of 444.39 g/mol. Its IUPAC name is 2-(2,5,6,11-tetrahydroxy-7,18-dimethyl-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl)acetic acid.

Molecular Properties

Compound Name2-(2,5,6,11-tetrahydroxy-7,18-dimethyl-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl)acetic acid
PubChem CID137071581
Molecular FormulaC22H20O10
Molecular Weight444.39 g/mol
Exact Mass444.11
IUPAC Name2-(2,5,6,11-tetrahydroxy-7,18-dimethyl-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl)acetic acid
SMILESCC1OC(CC(=O)O)CC2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)C1OC(C)C2(O)C(O)C312
InChIInChI=1S/C22H20O10/c1-5-10-8(3-7(31-5)4-9(23)24)15(25)11-12(16(10)26)18(28)14-13(17(11)27)19-21(14)20(29)22(21,30)6(2)32-19/h5-7,19-20,27-30H,3-4H2,1-2H3,(H,23,24)
InChIKeyOFUVIAJJJMCDNJ-UHFFFAOYSA-N
XLogP0.24
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-(2,5,6,11-tetrahydroxy-7,18-dimethyl-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl)acetic acid with MolForge

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Related Compounds

2-[2,6,11-trihydroxy-7-methyl-5-(6-methyloxan-2-yl)oxy-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl]acetic acid
CID 137160047
(16R,18S)-5,6,20-trihydroxy-7,18-dimethyl-16-(2-oxopropyl)-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1(12),3(10),13,19-tetraene-2,11-dione
CID 118909258
2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 162876306
2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid
CID 134503208
2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 101237626
2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide
CID 12803370
2-[(1S,9S,10S,16R,18R)-1,5,10,12,19-pentahydroxy-7,18-dimethyl-3,14-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),4,6(11),12-tetraen-9-yl]acetic acid
CID 163052840
2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 3084051
(1R,7S,11S,13S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione
CID 136700183
methyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate
CID 137256752
methyl 2-[(1R,7S,9S,10S,16S,18S,19S)-1,3,10,14-tetrahydroxy-19-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate
CID 137238263
methyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 10088004

Frequently Asked Questions

What is the IUPAC name of 2-(2,5,6,11-tetrahydroxy-7,18-dimethyl-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl)acetic acid?
The IUPAC name of 2-(2,5,6,11-tetrahydroxy-7,18-dimethyl-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl)acetic acid (CID 137071581) is 2-(2,5,6,11-tetrahydroxy-7,18-dimethyl-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl)acetic acid.
What is the SMILES notation for 2-(2,5,6,11-tetrahydroxy-7,18-dimethyl-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl)acetic acid?
The canonical SMILES for 2-(2,5,6,11-tetrahydroxy-7,18-dimethyl-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl)acetic acid is CC1OC(CC(=O)O)CC2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)C1OC(C)C2(O)C(O)C312.
What is the InChIKey of 2-(2,5,6,11-tetrahydroxy-7,18-dimethyl-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl)acetic acid?
The InChIKey is OFUVIAJJJMCDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O10/c1-5-10-8(3-7(31-5)4-9(23)24)15(25)11-12(16(10)26)18(28)14-13(17(11)27)19-21(14)20(29)22(21,30)6(2)32-19/h5-7,19-20,27-30H,3-4H2,1-2H3,(H,23,24).
What are the key properties of 2-(2,5,6,11-tetrahydroxy-7,18-dimethyl-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl)acetic acid?
2-(2,5,6,11-tetrahydroxy-7,18-dimethyl-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl)acetic acid has a molecular weight of 444.39 g/mol, XLogP of 0.24, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5,6,11-tetrahydroxy-7,18-dimethyl-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl)acetic acid is sourced from PubChem (CID 137071581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).