[6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]anthracen-2-yl]-4-propanoyloxy-1,2,3,4-tetrahydronaphthalen-1-yl] propanoate

C46H46O8 — CID 88544765

IUPAC[6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]anthracen-2-yl]-4-propanoyloxy-1,2,3,4-tetrahydronaphthalen-1-yl] propanoate
SMILESCCC(=O)OC1CCC(OC(=O)CC)c2cc(-c3ccc4cc5cc(-c6ccc7c(c6)C(OC(=O)CC)CCC7OC(=O)CC)ccc5cc4c3)ccc21
InChIInChI=1S/C46H46O8/c1-5-43(47)51-39-17-19-41(53-45(49)7-3)37-25-31(13-15-35(37)39)27-9-11-29-24-34-22-28(10-12-30(34)23-33(29)21-27)32-14-16-36-38(26-32)42(54-46(50)8-4)20-18-40(36)52-44(48)6-2/h9-16,21-26,39-42H,5-8,17-20H2,1-4H3
InChIKeyHBQJMLDPJGQZQU-UHFFFAOYSA-N
MW726.87 g/mol
LogP10.89
Rot. Bonds10

About [6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]anthracen-2-yl]-4-propanoyloxy-1,2,3,4-tetrahydronaphthalen-1-yl] propanoate

[6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]anthracen-2-yl]-4-propanoyloxy-1,2,3,4-tetrahydronaphthalen-1-yl] propanoate (PubChem CID 88544765) has the molecular formula C46H46O8 and a molecular weight of 726.87 g/mol. Its IUPAC name is [6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]anthracen-2-yl]-4-propanoyloxy-1,2,3,4-tetrahydronaphthalen-1-yl] propanoate.

Molecular Properties

Compound Name[6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]anthracen-2-yl]-4-propanoyloxy-1,2,3,4-tetrahydronaphthalen-1-yl] propanoate
PubChem CID88544765
Molecular FormulaC46H46O8
Molecular Weight726.87 g/mol
Exact Mass726.32
IUPAC Name[6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]anthracen-2-yl]-4-propanoyloxy-1,2,3,4-tetrahydronaphthalen-1-yl] propanoate
SMILESCCC(=O)OC1CCC(OC(=O)CC)c2cc(-c3ccc4cc5cc(-c6ccc7c(c6)C(OC(=O)CC)CCC7OC(=O)CC)ccc5cc4c3)ccc21
InChIInChI=1S/C46H46O8/c1-5-43(47)51-39-17-19-41(53-45(49)7-3)37-25-31(13-15-35(37)39)27-9-11-29-24-34-22-28(10-12-30(34)23-33(29)21-27)32-14-16-36-38(26-32)42(54-46(50)8-4)20-18-40(36)52-44(48)6-2/h9-16,21-26,39-42H,5-8,17-20H2,1-4H3
InChIKeyHBQJMLDPJGQZQU-UHFFFAOYSA-N
XLogP10.89
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]anthracen-2-yl]-4-propanoyloxy-1,2,3,4-tetrahydronaphthalen-1-yl] propanoate?
The IUPAC name of [6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]anthracen-2-yl]-4-propanoyloxy-1,2,3,4-tetrahydronaphthalen-1-yl] propanoate (CID 88544765) is [6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]anthracen-2-yl]-4-propanoyloxy-1,2,3,4-tetrahydronaphthalen-1-yl] propanoate.
What is the SMILES notation for [6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]anthracen-2-yl]-4-propanoyloxy-1,2,3,4-tetrahydronaphthalen-1-yl] propanoate?
The canonical SMILES for [6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]anthracen-2-yl]-4-propanoyloxy-1,2,3,4-tetrahydronaphthalen-1-yl] propanoate is CCC(=O)OC1CCC(OC(=O)CC)c2cc(-c3ccc4cc5cc(-c6ccc7c(c6)C(OC(=O)CC)CCC7OC(=O)CC)ccc5cc4c3)ccc21.
What is the InChIKey of [6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]anthracen-2-yl]-4-propanoyloxy-1,2,3,4-tetrahydronaphthalen-1-yl] propanoate?
The InChIKey is HBQJMLDPJGQZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46O8/c1-5-43(47)51-39-17-19-41(53-45(49)7-3)37-25-31(13-15-35(37)39)27-9-11-29-24-34-22-28(10-12-30(34)23-33(29)21-27)32-14-16-36-38(26-32)42(54-46(50)8-4)20-18-40(36)52-44(48)6-2/h9-16,21-26,39-42H,5-8,17-20H2,1-4H3.
What are the key properties of [6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]anthracen-2-yl]-4-propanoyloxy-1,2,3,4-tetrahydronaphthalen-1-yl] propanoate?
[6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]anthracen-2-yl]-4-propanoyloxy-1,2,3,4-tetrahydronaphthalen-1-yl] propanoate has a molecular weight of 726.87 g/mol, XLogP of 10.89, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[5,8-di(propanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]anthracen-2-yl]-4-propanoyloxy-1,2,3,4-tetrahydronaphthalen-1-yl] propanoate is sourced from PubChem (CID 88544765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).