2,8,11,12,17-pentahydroxy-19-oxapentacyclo[10.8.1.02,11.04,9.013,18]henicosa-4(9),5,7,13(18),14,16-hexaene-3,10,20-trione

C20H14O9 — CID 162874439

IUPAC2,8,11,12,17-pentahydroxy-19-oxapentacyclo[10.8.1.02,11.04,9.013,18]henicosa-4(9),5,7,13(18),14,16-hexaene-3,10,20-trione
SMILESO=C1Oc2c(O)cccc2C2(O)CC1C1(O)C(=O)c3cccc(O)c3C(=O)C21O
InChIInChI=1S/C20H14O9/c21-11-5-1-3-8-13(11)16(24)20(28)18(26)7-10(19(20,27)15(8)23)17(25)29-14-9(18)4-2-6-12(14)22/h1-6,10,21-22,26-28H,7H2
InChIKeySKQLXOHDIVIJKS-UHFFFAOYSA-N
MW398.32 g/mol
LogP-0.23
Rot. Bonds

About 2,8,11,12,17-pentahydroxy-19-oxapentacyclo[10.8.1.02,11.04,9.013,18]henicosa-4(9),5,7,13(18),14,16-hexaene-3,10,20-trione

2,8,11,12,17-pentahydroxy-19-oxapentacyclo[10.8.1.02,11.04,9.013,18]henicosa-4(9),5,7,13(18),14,16-hexaene-3,10,20-trione (PubChem CID 162874439) has the molecular formula C20H14O9 and a molecular weight of 398.32 g/mol. Its IUPAC name is 2,8,11,12,17-pentahydroxy-19-oxapentacyclo[10.8.1.02,11.04,9.013,18]henicosa-4(9),5,7,13(18),14,16-hexaene-3,10,20-trione.

Molecular Properties

Compound Name2,8,11,12,17-pentahydroxy-19-oxapentacyclo[10.8.1.02,11.04,9.013,18]henicosa-4(9),5,7,13(18),14,16-hexaene-3,10,20-trione
PubChem CID162874439
Molecular FormulaC20H14O9
Molecular Weight398.32 g/mol
Exact Mass398.06
IUPAC Name2,8,11,12,17-pentahydroxy-19-oxapentacyclo[10.8.1.02,11.04,9.013,18]henicosa-4(9),5,7,13(18),14,16-hexaene-3,10,20-trione
SMILESO=C1Oc2c(O)cccc2C2(O)CC1C1(O)C(=O)c3cccc(O)c3C(=O)C21O
InChIInChI=1S/C20H14O9/c21-11-5-1-3-8-13(11)16(24)20(28)18(26)7-10(19(20,27)15(8)23)17(25)29-14-9(18)4-2-6-12(14)22/h1-6,10,21-22,26-28H,7H2
InChIKeySKQLXOHDIVIJKS-UHFFFAOYSA-N
XLogP-0.23
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2,8,11,12,17-pentahydroxy-19-oxapentacyclo[10.8.1.02,11.04,9.013,18]henicosa-4(9),5,7,13(18),14,16-hexaene-3,10,20-trione with MolForge

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Related Compounds

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CID 95790060
(1R,3S,4aR,10aR)-4a,9,10a-trihydroxy-3-(2-hydroxyethyl)-1-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
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(1R,13R,15R,16S)-8,23-dihydroxynonacyclo[14.11.1.02,11.02,15.04,9.011,26.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22-hexaene-3,10,12,18,25,27-hexone
CID 15975085
8'-hydroxyspiro[1,3-dioxolane-2,4'-naphthalene]-1'-one
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methyl 2-[(1S,3S,4aR,10aS)-4a-[[(1S,3S,4aS,10aS)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 162895162
methyl 2-[(1S,3S,4aR,10aR)-4a-[[(1S,3S,4aR,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 162895163
methyl 2-[(1S,3S,4aS,10aR)-4a-[[(1S,3S,4aR,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 162895164
(3R)-7-hydroxy-3-methyl-3H-1-benzofuran-2-one
CID 124584192
2-[(1R,10R,11S,13R)-7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 98052014
2-[(1S,10S,11S,13S)-7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 124853646

Frequently Asked Questions

What is the IUPAC name of 2,8,11,12,17-pentahydroxy-19-oxapentacyclo[10.8.1.02,11.04,9.013,18]henicosa-4(9),5,7,13(18),14,16-hexaene-3,10,20-trione?
The IUPAC name of 2,8,11,12,17-pentahydroxy-19-oxapentacyclo[10.8.1.02,11.04,9.013,18]henicosa-4(9),5,7,13(18),14,16-hexaene-3,10,20-trione (CID 162874439) is 2,8,11,12,17-pentahydroxy-19-oxapentacyclo[10.8.1.02,11.04,9.013,18]henicosa-4(9),5,7,13(18),14,16-hexaene-3,10,20-trione.
What is the SMILES notation for 2,8,11,12,17-pentahydroxy-19-oxapentacyclo[10.8.1.02,11.04,9.013,18]henicosa-4(9),5,7,13(18),14,16-hexaene-3,10,20-trione?
The canonical SMILES for 2,8,11,12,17-pentahydroxy-19-oxapentacyclo[10.8.1.02,11.04,9.013,18]henicosa-4(9),5,7,13(18),14,16-hexaene-3,10,20-trione is O=C1Oc2c(O)cccc2C2(O)CC1C1(O)C(=O)c3cccc(O)c3C(=O)C21O.
What is the InChIKey of 2,8,11,12,17-pentahydroxy-19-oxapentacyclo[10.8.1.02,11.04,9.013,18]henicosa-4(9),5,7,13(18),14,16-hexaene-3,10,20-trione?
The InChIKey is SKQLXOHDIVIJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O9/c21-11-5-1-3-8-13(11)16(24)20(28)18(26)7-10(19(20,27)15(8)23)17(25)29-14-9(18)4-2-6-12(14)22/h1-6,10,21-22,26-28H,7H2.
What are the key properties of 2,8,11,12,17-pentahydroxy-19-oxapentacyclo[10.8.1.02,11.04,9.013,18]henicosa-4(9),5,7,13(18),14,16-hexaene-3,10,20-trione?
2,8,11,12,17-pentahydroxy-19-oxapentacyclo[10.8.1.02,11.04,9.013,18]henicosa-4(9),5,7,13(18),14,16-hexaene-3,10,20-trione has a molecular weight of 398.32 g/mol, XLogP of -0.23, 0 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,11,12,17-pentahydroxy-19-oxapentacyclo[10.8.1.02,11.04,9.013,18]henicosa-4(9),5,7,13(18),14,16-hexaene-3,10,20-trione is sourced from PubChem (CID 162874439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).