methyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate

C19H18O9 — CID 162964157

IUPACmethyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate
SMILESCOC(=O)C1CC2OC(C)(Cc3c(O)c4c(c(O)c32)C(=O)C=C(OC)C4=O)O1
InChIInChI=1S/C19H18O9/c1-19-6-7-12(9(27-19)5-11(28-19)18(24)26-3)17(23)13-8(20)4-10(25-2)16(22)14(13)15(7)21/h4,9,11,21,23H,5-6H2,1-3H3
InChIKeyHDGQCYJXSNCTQM-UHFFFAOYSA-N
MW390.34 g/mol
LogP1.30
Rot. Bonds2

About methyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate

methyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate (PubChem CID 162964157) has the molecular formula C19H18O9 and a molecular weight of 390.34 g/mol. Its IUPAC name is methyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate.

Molecular Properties

Compound Namemethyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate
PubChem CID162964157
Molecular FormulaC19H18O9
Molecular Weight390.34 g/mol
Exact Mass390.10
IUPAC Namemethyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate
SMILESCOC(=O)C1CC2OC(C)(Cc3c(O)c4c(c(O)c32)C(=O)C=C(OC)C4=O)O1
InChIInChI=1S/C19H18O9/c1-19-6-7-12(9(27-19)5-11(28-19)18(24)26-3)17(23)13-8(20)4-10(25-2)16(22)14(13)15(7)21/h4,9,11,21,23H,5-6H2,1-3H3
InChIKeyHDGQCYJXSNCTQM-UHFFFAOYSA-N
XLogP1.30
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate with MolForge

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Related Compounds

(5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CID 10495914
(1,3,9,10-tetrahydroxy-6-methoxy-3-methyl-5,8-dioxo-2,4-dihydro-1H-anthracen-2-yl) acetate
CID 72501183
7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CID 14782372
(12S,13R)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone
CID 139586535
(11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione
CID 139589590
4,5,10-trihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione
CID 162845562
(5S,7S)-5,7,9,10-tetrahydroxy-2-(2-methoxyethylamino)-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CID 71456049
3,3',4',9',10-pentahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione
CID 5358914
methyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate
CID 71436981
(2S,3'S)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-5',8',9-trione
CID 162917754
6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione
CID 146684220
(6aS,10S,10aR)-8-acetyl-10-[(2S,5S,6R)-5-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5,6a,7,10a-tetrahydroxy-2-methoxy-12-methyl-10,11-dihydrotetracene-1,4,6,9-tetrone
CID 154705439

Frequently Asked Questions

What is the IUPAC name of methyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate?
The IUPAC name of methyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate (CID 162964157) is methyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate.
What is the SMILES notation for methyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate?
The canonical SMILES for methyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate is COC(=O)C1CC2OC(C)(Cc3c(O)c4c(c(O)c32)C(=O)C=C(OC)C4=O)O1.
What is the InChIKey of methyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate?
The InChIKey is HDGQCYJXSNCTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O9/c1-19-6-7-12(9(27-19)5-11(28-19)18(24)26-3)17(23)13-8(20)4-10(25-2)16(22)14(13)15(7)21/h4,9,11,21,23H,5-6H2,1-3H3.
What are the key properties of methyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate?
methyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate has a molecular weight of 390.34 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylate is sourced from PubChem (CID 162964157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).