9-methoxy-3,3,8-trimethyl-11H-pyrano[3,2-a]carbazole

C38H38N2O4 — CID 139191675

IUPAC9-methoxy-3,3,8-trimethyl-11H-pyrano[3,2-a]carbazole
SMILESCOc1cc2[nH]c3c4c(ccc3c2cc1C)OC(C)(C)C=C4.COc1cc2[nH]c3c4c(ccc3c2cc1C)OC(C)(C)C=C4
InChIInChI=1S/2C19H19NO2/c2*1-11-9-14-12-5-6-16-13(7-8-19(2,3)22-16)18(12)20-15(14)10-17(11)21-4/h2*5-10,20H,1-4H3
InChIKeyXKKGETOWNMXDOM-UHFFFAOYSA-N
MW586.73 g/mol
LogP9.64
Rot. Bonds2

About 9-methoxy-3,3,8-trimethyl-11H-pyrano[3,2-a]carbazole

9-methoxy-3,3,8-trimethyl-11H-pyrano[3,2-a]carbazole (PubChem CID 139191675) has the molecular formula C38H38N2O4 and a molecular weight of 586.73 g/mol. Its IUPAC name is 9-methoxy-3,3,8-trimethyl-11H-pyrano[3,2-a]carbazole.

Molecular Properties

Compound Name9-methoxy-3,3,8-trimethyl-11H-pyrano[3,2-a]carbazole
PubChem CID139191675
Molecular FormulaC38H38N2O4
Molecular Weight586.73 g/mol
Exact Mass586.28
IUPAC Name9-methoxy-3,3,8-trimethyl-11H-pyrano[3,2-a]carbazole
SMILESCOc1cc2[nH]c3c4c(ccc3c2cc1C)OC(C)(C)C=C4.COc1cc2[nH]c3c4c(ccc3c2cc1C)OC(C)(C)C=C4
InChIInChI=1S/2C19H19NO2/c2*1-11-9-14-12-5-6-16-13(7-8-19(2,3)22-16)18(12)20-15(14)10-17(11)21-4/h2*5-10,20H,1-4H3
InChIKeyXKKGETOWNMXDOM-UHFFFAOYSA-N
XLogP9.64
TPSA68.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3,3,8-trimethyl-11H-pyrano[3,2-a]carbazole?
The IUPAC name of 9-methoxy-3,3,8-trimethyl-11H-pyrano[3,2-a]carbazole (CID 139191675) is 9-methoxy-3,3,8-trimethyl-11H-pyrano[3,2-a]carbazole.
What is the SMILES notation for 9-methoxy-3,3,8-trimethyl-11H-pyrano[3,2-a]carbazole?
The canonical SMILES for 9-methoxy-3,3,8-trimethyl-11H-pyrano[3,2-a]carbazole is COc1cc2[nH]c3c4c(ccc3c2cc1C)OC(C)(C)C=C4.COc1cc2[nH]c3c4c(ccc3c2cc1C)OC(C)(C)C=C4.
What is the InChIKey of 9-methoxy-3,3,8-trimethyl-11H-pyrano[3,2-a]carbazole?
The InChIKey is XKKGETOWNMXDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H19NO2/c2*1-11-9-14-12-5-6-16-13(7-8-19(2,3)22-16)18(12)20-15(14)10-17(11)21-4/h2*5-10,20H,1-4H3.
What are the key properties of 9-methoxy-3,3,8-trimethyl-11H-pyrano[3,2-a]carbazole?
9-methoxy-3,3,8-trimethyl-11H-pyrano[3,2-a]carbazole has a molecular weight of 586.73 g/mol, XLogP of 9.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-3,3,8-trimethyl-11H-pyrano[3,2-a]carbazole is sourced from PubChem (CID 139191675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).