[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-pyren-1-ylacetate

C26H24O2 — CID 59898963

IUPAC[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-pyren-1-ylacetate
SMILESC[C@@]1(OC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C26H24O2/c1-26(15-16-5-11-21(26)13-16)28-23(27)14-20-9-8-19-7-6-17-3-2-4-18-10-12-22(20)25(19)24(17)18/h2-4,6-10,12,16,21H,5,11,13-15H2,1H3/t16-,21+,26-/m1/s1
InChIKeyBSLCUJMAVYJNQV-BSBLBABLSA-N
MW368.48 g/mol
LogP6.25
Rot. Bonds3

About [(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-pyren-1-ylacetate

[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-pyren-1-ylacetate (PubChem CID 59898963) has the molecular formula C26H24O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is [(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-pyren-1-ylacetate.

Molecular Properties

Compound Name[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-pyren-1-ylacetate
PubChem CID59898963
Molecular FormulaC26H24O2
Molecular Weight368.48 g/mol
Exact Mass368.18
IUPAC Name[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-pyren-1-ylacetate
SMILESC[C@@]1(OC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C26H24O2/c1-26(15-16-5-11-21(26)13-16)28-23(27)14-20-9-8-19-7-6-17-3-2-4-18-10-12-22(20)25(19)24(17)18/h2-4,6-10,12,16,21H,5,11,13-15H2,1H3/t16-,21+,26-/m1/s1
InChIKeyBSLCUJMAVYJNQV-BSBLBABLSA-N
XLogP6.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-pyren-1-ylacetate?
The IUPAC name of [(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-pyren-1-ylacetate (CID 59898963) is [(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-pyren-1-ylacetate.
What is the SMILES notation for [(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-pyren-1-ylacetate?
The canonical SMILES for [(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-pyren-1-ylacetate is C[C@@]1(OC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)C[C@@H]2CC[C@H]1C2.
What is the InChIKey of [(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-pyren-1-ylacetate?
The InChIKey is BSLCUJMAVYJNQV-BSBLBABLSA-N. The full InChI is InChI=1S/C26H24O2/c1-26(15-16-5-11-21(26)13-16)28-23(27)14-20-9-8-19-7-6-17-3-2-4-18-10-12-22(20)25(19)24(17)18/h2-4,6-10,12,16,21H,5,11,13-15H2,1H3/t16-,21+,26-/m1/s1.
What are the key properties of [(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-pyren-1-ylacetate?
[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-pyren-1-ylacetate has a molecular weight of 368.48 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 2-pyren-1-ylacetate is sourced from PubChem (CID 59898963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).