(6R)-6-(7-methoxy-2-oxo-1H-quinolin-3-yl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione

C26H21NO6 — CID 125123140

IUPAC(6R)-6-(7-methoxy-2-oxo-1H-quinolin-3-yl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione
SMILESCOc1ccc2cc([C@@H]3CC(=O)Oc4c3c(C)cc3oc(=O)c5c(c43)CCC5)c(=O)[nH]c2c1
InChIInChI=1S/C26H21NO6/c1-12-8-20-23(15-4-3-5-16(15)26(30)32-20)24-22(12)17(11-21(28)33-24)18-9-13-6-7-14(31-2)10-19(13)27-25(18)29/h6-10,17H,3-5,11H2,1-2H3,(H,27,29)/t17-/m0/s1
InChIKeyVYVATQGTQVDBDU-KRWDZBQOSA-N
MW443.46 g/mol
LogP3.88
Rot. Bonds2

About (6R)-6-(7-methoxy-2-oxo-1H-quinolin-3-yl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione

(6R)-6-(7-methoxy-2-oxo-1H-quinolin-3-yl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione (PubChem CID 125123140) has the molecular formula C26H21NO6 and a molecular weight of 443.46 g/mol. Its IUPAC name is (6R)-6-(7-methoxy-2-oxo-1H-quinolin-3-yl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione.

Molecular Properties

Compound Name(6R)-6-(7-methoxy-2-oxo-1H-quinolin-3-yl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione
PubChem CID125123140
Molecular FormulaC26H21NO6
Molecular Weight443.46 g/mol
Exact Mass443.14
IUPAC Name(6R)-6-(7-methoxy-2-oxo-1H-quinolin-3-yl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione
SMILESCOc1ccc2cc([C@@H]3CC(=O)Oc4c3c(C)cc3oc(=O)c5c(c43)CCC5)c(=O)[nH]c2c1
InChIInChI=1S/C26H21NO6/c1-12-8-20-23(15-4-3-5-16(15)26(30)32-20)24-22(12)17(11-21(28)33-24)18-9-13-6-7-14(31-2)10-19(13)27-25(18)29/h6-10,17H,3-5,11H2,1-2H3,(H,27,29)/t17-/m0/s1
InChIKeyVYVATQGTQVDBDU-KRWDZBQOSA-N
XLogP3.88
TPSA98.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(7-methoxy-2-oxo-1H-quinolin-3-yl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione?
The IUPAC name of (6R)-6-(7-methoxy-2-oxo-1H-quinolin-3-yl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione (CID 125123140) is (6R)-6-(7-methoxy-2-oxo-1H-quinolin-3-yl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione.
What is the SMILES notation for (6R)-6-(7-methoxy-2-oxo-1H-quinolin-3-yl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione?
The canonical SMILES for (6R)-6-(7-methoxy-2-oxo-1H-quinolin-3-yl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione is COc1ccc2cc([C@@H]3CC(=O)Oc4c3c(C)cc3oc(=O)c5c(c43)CCC5)c(=O)[nH]c2c1.
What is the InChIKey of (6R)-6-(7-methoxy-2-oxo-1H-quinolin-3-yl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione?
The InChIKey is VYVATQGTQVDBDU-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H21NO6/c1-12-8-20-23(15-4-3-5-16(15)26(30)32-20)24-22(12)17(11-21(28)33-24)18-9-13-6-7-14(31-2)10-19(13)27-25(18)29/h6-10,17H,3-5,11H2,1-2H3,(H,27,29)/t17-/m0/s1.
What are the key properties of (6R)-6-(7-methoxy-2-oxo-1H-quinolin-3-yl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione?
(6R)-6-(7-methoxy-2-oxo-1H-quinolin-3-yl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione has a molecular weight of 443.46 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(7-methoxy-2-oxo-1H-quinolin-3-yl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-4,12-dione is sourced from PubChem (CID 125123140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).