tetramethyl 10a-pyrrolidin-1-yl-6bH-fluoranthene-7,8,9,10-tetracarboxylate

C28H27NO8 — CID 11842056

IUPACtetramethyl 10a-pyrrolidin-1-yl-6bH-fluoranthene-7,8,9,10-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2c3cccc4cccc(c34)C2(N2CCCC2)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C28H27NO8/c1-34-24(30)19-20(25(31)35-2)22-16-11-7-9-15-10-8-12-17(18(15)16)28(22,29-13-5-6-14-29)23(27(33)37-4)21(19)26(32)36-3/h7-12,22H,5-6,13-14H2,1-4H3
InChIKeyLPTCPUXFVDNFRI-UHFFFAOYSA-N
MW505.52 g/mol
LogP2.53
Rot. Bonds5

About tetramethyl 10a-pyrrolidin-1-yl-6bH-fluoranthene-7,8,9,10-tetracarboxylate

tetramethyl 10a-pyrrolidin-1-yl-6bH-fluoranthene-7,8,9,10-tetracarboxylate (PubChem CID 11842056) has the molecular formula C28H27NO8 and a molecular weight of 505.52 g/mol. Its IUPAC name is tetramethyl 10a-pyrrolidin-1-yl-6bH-fluoranthene-7,8,9,10-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 10a-pyrrolidin-1-yl-6bH-fluoranthene-7,8,9,10-tetracarboxylate
PubChem CID11842056
Molecular FormulaC28H27NO8
Molecular Weight505.52 g/mol
Exact Mass505.17
IUPAC Nametetramethyl 10a-pyrrolidin-1-yl-6bH-fluoranthene-7,8,9,10-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2c3cccc4cccc(c34)C2(N2CCCC2)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C28H27NO8/c1-34-24(30)19-20(25(31)35-2)22-16-11-7-9-15-10-8-12-17(18(15)16)28(22,29-13-5-6-14-29)23(27(33)37-4)21(19)26(32)36-3/h7-12,22H,5-6,13-14H2,1-4H3
InChIKeyLPTCPUXFVDNFRI-UHFFFAOYSA-N
XLogP2.53
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl 10a-pyrrolidin-1-yl-6bH-fluoranthene-7,8,9,10-tetracarboxylate?
The IUPAC name of tetramethyl 10a-pyrrolidin-1-yl-6bH-fluoranthene-7,8,9,10-tetracarboxylate (CID 11842056) is tetramethyl 10a-pyrrolidin-1-yl-6bH-fluoranthene-7,8,9,10-tetracarboxylate.
What is the SMILES notation for tetramethyl 10a-pyrrolidin-1-yl-6bH-fluoranthene-7,8,9,10-tetracarboxylate?
The canonical SMILES for tetramethyl 10a-pyrrolidin-1-yl-6bH-fluoranthene-7,8,9,10-tetracarboxylate is COC(=O)C1=C(C(=O)OC)C2c3cccc4cccc(c34)C2(N2CCCC2)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of tetramethyl 10a-pyrrolidin-1-yl-6bH-fluoranthene-7,8,9,10-tetracarboxylate?
The InChIKey is LPTCPUXFVDNFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO8/c1-34-24(30)19-20(25(31)35-2)22-16-11-7-9-15-10-8-12-17(18(15)16)28(22,29-13-5-6-14-29)23(27(33)37-4)21(19)26(32)36-3/h7-12,22H,5-6,13-14H2,1-4H3.
What are the key properties of tetramethyl 10a-pyrrolidin-1-yl-6bH-fluoranthene-7,8,9,10-tetracarboxylate?
tetramethyl 10a-pyrrolidin-1-yl-6bH-fluoranthene-7,8,9,10-tetracarboxylate has a molecular weight of 505.52 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 10a-pyrrolidin-1-yl-6bH-fluoranthene-7,8,9,10-tetracarboxylate is sourced from PubChem (CID 11842056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).