[(2R,3S)-3-[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyacetate

C41H40O6 — CID 11763550

IUPAC[(2R,3S)-3-[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyacetate
SMILESCCCC[C@H](OC(=O)[C@H](OC)c1c2ccccc2cc2ccccc12)[C@@H](C)OC(=O)[C@H](OC)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C41H40O6/c1-5-6-23-35(47-41(43)39(45-4)37-33-21-13-9-17-29(33)25-30-18-10-14-22-34(30)37)26(2)46-40(42)38(44-3)36-31-19-11-7-15-27(31)24-28-16-8-12-20-32(28)36/h7-22,24-26,35,38-39H,5-6,23H2,1-4H3/t26-,35+,38-,39-/m1/s1
InChIKeyXGOQNBILFPJOHH-KSRYBVJUSA-N
MW628.77 g/mol
LogP9.41
Rot. Bonds12

About [(2R,3S)-3-[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyacetate

[(2R,3S)-3-[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyacetate (PubChem CID 11763550) has the molecular formula C41H40O6 and a molecular weight of 628.77 g/mol. Its IUPAC name is [(2R,3S)-3-[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyacetate.

Molecular Properties

Compound Name[(2R,3S)-3-[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyacetate
PubChem CID11763550
Molecular FormulaC41H40O6
Molecular Weight628.77 g/mol
Exact Mass628.28
IUPAC Name[(2R,3S)-3-[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyacetate
SMILESCCCC[C@H](OC(=O)[C@H](OC)c1c2ccccc2cc2ccccc12)[C@@H](C)OC(=O)[C@H](OC)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C41H40O6/c1-5-6-23-35(47-41(43)39(45-4)37-33-21-13-9-17-29(33)25-30-18-10-14-22-34(30)37)26(2)46-40(42)38(44-3)36-31-19-11-7-15-27(31)24-28-16-8-12-20-32(28)36/h7-22,24-26,35,38-39H,5-6,23H2,1-4H3/t26-,35+,38-,39-/m1/s1
InChIKeyXGOQNBILFPJOHH-KSRYBVJUSA-N
XLogP9.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyacetate?
The IUPAC name of [(2R,3S)-3-[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyacetate (CID 11763550) is [(2R,3S)-3-[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyacetate.
What is the SMILES notation for [(2R,3S)-3-[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyacetate?
The canonical SMILES for [(2R,3S)-3-[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyacetate is CCCC[C@H](OC(=O)[C@H](OC)c1c2ccccc2cc2ccccc12)[C@@H](C)OC(=O)[C@H](OC)c1c2ccccc2cc2ccccc12.
What is the InChIKey of [(2R,3S)-3-[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyacetate?
The InChIKey is XGOQNBILFPJOHH-KSRYBVJUSA-N. The full InChI is InChI=1S/C41H40O6/c1-5-6-23-35(47-41(43)39(45-4)37-33-21-13-9-17-29(33)25-30-18-10-14-22-34(30)37)26(2)46-40(42)38(44-3)36-31-19-11-7-15-27(31)24-28-16-8-12-20-32(28)36/h7-22,24-26,35,38-39H,5-6,23H2,1-4H3/t26-,35+,38-,39-/m1/s1.
What are the key properties of [(2R,3S)-3-[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyacetate?
[(2R,3S)-3-[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyacetate has a molecular weight of 628.77 g/mol, XLogP of 9.41, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyacetate is sourced from PubChem (CID 11763550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).