(1-acetyloxy-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-4-yl) acetate

C24H27NO7 — CID 74039794

IUPAC(1-acetyloxy-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-4-yl) acetate
SMILESCOc1ccc2c(c1OC)-c1c(OC(C)=O)c(OC)cc3c1C(C2)N(C)CC3OC(C)=O
InChIInChI=1S/C24H27NO7/c1-12(26)31-19-11-25(3)16-9-14-7-8-17(28-4)23(30-6)20(14)22-21(16)15(19)10-18(29-5)24(22)32-13(2)27/h7-8,10,16,19H,9,11H2,1-6H3
InChIKeyWEDXHGNHMJCVAW-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.45
Rot. Bonds5

About (1-acetyloxy-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-4-yl) acetate

(1-acetyloxy-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-4-yl) acetate (PubChem CID 74039794) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is (1-acetyloxy-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-4-yl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-4-yl) acetate
PubChem CID74039794
Molecular FormulaC24H27NO7
Molecular Weight441.48 g/mol
Exact Mass441.18
IUPAC Name(1-acetyloxy-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-4-yl) acetate
SMILESCOc1ccc2c(c1OC)-c1c(OC(C)=O)c(OC)cc3c1C(C2)N(C)CC3OC(C)=O
InChIInChI=1S/C24H27NO7/c1-12(26)31-19-11-25(3)16-9-14-7-8-17(28-4)23(30-6)20(14)22-21(16)15(19)10-18(29-5)24(22)32-13(2)27/h7-8,10,16,19H,9,11H2,1-6H3
InChIKeyWEDXHGNHMJCVAW-UHFFFAOYSA-N
XLogP3.45
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-4-yl) acetate?
The IUPAC name of (1-acetyloxy-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-4-yl) acetate (CID 74039794) is (1-acetyloxy-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-4-yl) acetate.
What is the SMILES notation for (1-acetyloxy-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-4-yl) acetate?
The canonical SMILES for (1-acetyloxy-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-4-yl) acetate is COc1ccc2c(c1OC)-c1c(OC(C)=O)c(OC)cc3c1C(C2)N(C)CC3OC(C)=O.
What is the InChIKey of (1-acetyloxy-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-4-yl) acetate?
The InChIKey is WEDXHGNHMJCVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO7/c1-12(26)31-19-11-25(3)16-9-14-7-8-17(28-4)23(30-6)20(14)22-21(16)15(19)10-18(29-5)24(22)32-13(2)27/h7-8,10,16,19H,9,11H2,1-6H3.
What are the key properties of (1-acetyloxy-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-4-yl) acetate?
(1-acetyloxy-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-4-yl) acetate has a molecular weight of 441.48 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-4-yl) acetate is sourced from PubChem (CID 74039794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).