diethyl (10R,11R)-9,10,11,12-tetrahydrobenzo[e]pyrene-10,11-dicarboxylate

C26H24O4 — CID 15643737

IUPACdiethyl (10R,11R)-9,10,11,12-tetrahydrobenzo[e]pyrene-10,11-dicarboxylate
SMILESCCOC(=O)[C@@H]1Cc2c(c3cccc4ccc5cccc2c5c43)C[C@H]1C(=O)OCC
InChIInChI=1S/C26H24O4/c1-3-29-25(27)21-13-19-17-9-5-7-15-11-12-16-8-6-10-18(24(16)23(15)17)20(19)14-22(21)26(28)30-4-2/h5-12,21-22H,3-4,13-14H2,1-2H3/t21-,22-/m1/s1
InChIKeyUYXBEXAXWAPRLR-FGZHOGPDSA-N
MW400.47 g/mol
LogP5.04
Rot. Bonds4

About diethyl (10R,11R)-9,10,11,12-tetrahydrobenzo[e]pyrene-10,11-dicarboxylate

diethyl (10R,11R)-9,10,11,12-tetrahydrobenzo[e]pyrene-10,11-dicarboxylate (PubChem CID 15643737) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is diethyl (10R,11R)-9,10,11,12-tetrahydrobenzo[e]pyrene-10,11-dicarboxylate.

Molecular Properties

Compound Namediethyl (10R,11R)-9,10,11,12-tetrahydrobenzo[e]pyrene-10,11-dicarboxylate
PubChem CID15643737
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Namediethyl (10R,11R)-9,10,11,12-tetrahydrobenzo[e]pyrene-10,11-dicarboxylate
SMILESCCOC(=O)[C@@H]1Cc2c(c3cccc4ccc5cccc2c5c43)C[C@H]1C(=O)OCC
InChIInChI=1S/C26H24O4/c1-3-29-25(27)21-13-19-17-9-5-7-15-11-12-16-8-6-10-18(24(16)23(15)17)20(19)14-22(21)26(28)30-4-2/h5-12,21-22H,3-4,13-14H2,1-2H3/t21-,22-/m1/s1
InChIKeyUYXBEXAXWAPRLR-FGZHOGPDSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (10R,11R)-9,10,11,12-tetrahydrobenzo[e]pyrene-10,11-dicarboxylate?
The IUPAC name of diethyl (10R,11R)-9,10,11,12-tetrahydrobenzo[e]pyrene-10,11-dicarboxylate (CID 15643737) is diethyl (10R,11R)-9,10,11,12-tetrahydrobenzo[e]pyrene-10,11-dicarboxylate.
What is the SMILES notation for diethyl (10R,11R)-9,10,11,12-tetrahydrobenzo[e]pyrene-10,11-dicarboxylate?
The canonical SMILES for diethyl (10R,11R)-9,10,11,12-tetrahydrobenzo[e]pyrene-10,11-dicarboxylate is CCOC(=O)[C@@H]1Cc2c(c3cccc4ccc5cccc2c5c43)C[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (10R,11R)-9,10,11,12-tetrahydrobenzo[e]pyrene-10,11-dicarboxylate?
The InChIKey is UYXBEXAXWAPRLR-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H24O4/c1-3-29-25(27)21-13-19-17-9-5-7-15-11-12-16-8-6-10-18(24(16)23(15)17)20(19)14-22(21)26(28)30-4-2/h5-12,21-22H,3-4,13-14H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of diethyl (10R,11R)-9,10,11,12-tetrahydrobenzo[e]pyrene-10,11-dicarboxylate?
diethyl (10R,11R)-9,10,11,12-tetrahydrobenzo[e]pyrene-10,11-dicarboxylate has a molecular weight of 400.47 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (10R,11R)-9,10,11,12-tetrahydrobenzo[e]pyrene-10,11-dicarboxylate is sourced from PubChem (CID 15643737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).