13-hydroxy-14-methoxy-3,5,9,16-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-10,17-dione

C16H8O8 — CID 162928930

IUPAC13-hydroxy-14-methoxy-3,5,9,16-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-10,17-dione
SMILESCOc1c(O)cc2c(=O)oc3cc4c(c5c(=O)oc1c2c35)OCO4
InChIInChI=1S/C16H8O8/c1-20-12-6(17)2-5-9-10-7(23-15(5)18)3-8-13(22-4-21-8)11(10)16(19)24-14(9)12/h2-3,17H,4H2,1H3
InChIKeyZMINAQUBPFRZGJ-UHFFFAOYSA-N
MW328.23 g/mol
LogP1.93
Rot. Bonds1

About 13-hydroxy-14-methoxy-3,5,9,16-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-10,17-dione

13-hydroxy-14-methoxy-3,5,9,16-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-10,17-dione (PubChem CID 162928930) has the molecular formula C16H8O8 and a molecular weight of 328.23 g/mol. Its IUPAC name is 13-hydroxy-14-methoxy-3,5,9,16-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-10,17-dione.

Molecular Properties

Compound Name13-hydroxy-14-methoxy-3,5,9,16-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-10,17-dione
PubChem CID162928930
Molecular FormulaC16H8O8
Molecular Weight328.23 g/mol
Exact Mass328.02
IUPAC Name13-hydroxy-14-methoxy-3,5,9,16-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-10,17-dione
SMILESCOc1c(O)cc2c(=O)oc3cc4c(c5c(=O)oc1c2c35)OCO4
InChIInChI=1S/C16H8O8/c1-20-12-6(17)2-5-9-10-7(23-15(5)18)3-8-13(22-4-21-8)11(10)16(19)24-14(9)12/h2-3,17H,4H2,1H3
InChIKeyZMINAQUBPFRZGJ-UHFFFAOYSA-N
XLogP1.93
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-hydroxy-14-methoxy-3,5,9,16-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-10,17-dione with MolForge

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Related Compounds

5,13-dihydroxy-6,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
CID 163073000
(14-acetyloxy-6,13-dihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) acetate
CID 15006880
6-hydroxy-7,14-dimethoxy-13-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 163032229
6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one
CID 11737608
6,14-dihydroxy-7-methoxy-13-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 22524197
6,14-dihydroxy-7-methoxy-13-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 162932927
methanol;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 175293628
7-hydroxy-[1,3]benzodioxolo[7,6-c]chromen-4-one
CID 171936140
[(2R,3R,4S,5R,6S)-6-[(6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 162977609
9-hydroxy-8-methyl-[1,3]benzodioxolo[6,7-c]chromen-6-one
CID 171936163
4,5-dimethoxy-6-methyl-1,3-benzodioxole
CID 59720306
6-hydroxy-7,14-dimethoxy-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 91048466

Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-14-methoxy-3,5,9,16-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-10,17-dione?
The IUPAC name of 13-hydroxy-14-methoxy-3,5,9,16-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-10,17-dione (CID 162928930) is 13-hydroxy-14-methoxy-3,5,9,16-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-10,17-dione.
What is the SMILES notation for 13-hydroxy-14-methoxy-3,5,9,16-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-10,17-dione?
The canonical SMILES for 13-hydroxy-14-methoxy-3,5,9,16-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-10,17-dione is COc1c(O)cc2c(=O)oc3cc4c(c5c(=O)oc1c2c35)OCO4.
What is the InChIKey of 13-hydroxy-14-methoxy-3,5,9,16-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-10,17-dione?
The InChIKey is ZMINAQUBPFRZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8O8/c1-20-12-6(17)2-5-9-10-7(23-15(5)18)3-8-13(22-4-21-8)11(10)16(19)24-14(9)12/h2-3,17H,4H2,1H3.
What are the key properties of 13-hydroxy-14-methoxy-3,5,9,16-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-10,17-dione?
13-hydroxy-14-methoxy-3,5,9,16-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-10,17-dione has a molecular weight of 328.23 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-14-methoxy-3,5,9,16-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-10,17-dione is sourced from PubChem (CID 162928930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).