[(2R,3R)-2-bromo-3-(5,6-dihydronaphthalene-2-carbonyloxy)-5-oxopentyl] naphthalene-2-carboxylate

C27H23BrO5 — CID 144905677

IUPAC[(2R,3R)-2-bromo-3-(5,6-dihydronaphthalene-2-carbonyloxy)-5-oxopentyl] naphthalene-2-carboxylate
SMILESO=CC[C@@H](OC(=O)c1ccc2c(c1)C=CCC2)[C@H](Br)COC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H23BrO5/c28-24(17-32-26(30)22-11-9-18-5-1-3-7-20(18)15-22)25(13-14-29)33-27(31)23-12-10-19-6-2-4-8-21(19)16-23/h1,3-5,7-12,14-16,24-25H,2,6,13,17H2/t24-,25-/m1/s1
InChIKeyZFSPYKBHYBBUKT-JWQCQUIFSA-N
MW507.38 g/mol
LogP5.53
Rot. Bonds8

About [(2R,3R)-2-bromo-3-(5,6-dihydronaphthalene-2-carbonyloxy)-5-oxopentyl] naphthalene-2-carboxylate

[(2R,3R)-2-bromo-3-(5,6-dihydronaphthalene-2-carbonyloxy)-5-oxopentyl] naphthalene-2-carboxylate (PubChem CID 144905677) has the molecular formula C27H23BrO5 and a molecular weight of 507.38 g/mol. Its IUPAC name is [(2R,3R)-2-bromo-3-(5,6-dihydronaphthalene-2-carbonyloxy)-5-oxopentyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2R,3R)-2-bromo-3-(5,6-dihydronaphthalene-2-carbonyloxy)-5-oxopentyl] naphthalene-2-carboxylate
PubChem CID144905677
Molecular FormulaC27H23BrO5
Molecular Weight507.38 g/mol
Exact Mass506.07
IUPAC Name[(2R,3R)-2-bromo-3-(5,6-dihydronaphthalene-2-carbonyloxy)-5-oxopentyl] naphthalene-2-carboxylate
SMILESO=CC[C@@H](OC(=O)c1ccc2c(c1)C=CCC2)[C@H](Br)COC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H23BrO5/c28-24(17-32-26(30)22-11-9-18-5-1-3-7-20(18)15-22)25(13-14-29)33-27(31)23-12-10-19-6-2-4-8-21(19)16-23/h1,3-5,7-12,14-16,24-25H,2,6,13,17H2/t24-,25-/m1/s1
InChIKeyZFSPYKBHYBBUKT-JWQCQUIFSA-N
XLogP5.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.38
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-bromo-3-(5,6-dihydronaphthalene-2-carbonyloxy)-5-oxopentyl] naphthalene-2-carboxylate?
The IUPAC name of [(2R,3R)-2-bromo-3-(5,6-dihydronaphthalene-2-carbonyloxy)-5-oxopentyl] naphthalene-2-carboxylate (CID 144905677) is [(2R,3R)-2-bromo-3-(5,6-dihydronaphthalene-2-carbonyloxy)-5-oxopentyl] naphthalene-2-carboxylate.
What is the SMILES notation for [(2R,3R)-2-bromo-3-(5,6-dihydronaphthalene-2-carbonyloxy)-5-oxopentyl] naphthalene-2-carboxylate?
The canonical SMILES for [(2R,3R)-2-bromo-3-(5,6-dihydronaphthalene-2-carbonyloxy)-5-oxopentyl] naphthalene-2-carboxylate is O=CC[C@@H](OC(=O)c1ccc2c(c1)C=CCC2)[C@H](Br)COC(=O)c1ccc2ccccc2c1.
What is the InChIKey of [(2R,3R)-2-bromo-3-(5,6-dihydronaphthalene-2-carbonyloxy)-5-oxopentyl] naphthalene-2-carboxylate?
The InChIKey is ZFSPYKBHYBBUKT-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H23BrO5/c28-24(17-32-26(30)22-11-9-18-5-1-3-7-20(18)15-22)25(13-14-29)33-27(31)23-12-10-19-6-2-4-8-21(19)16-23/h1,3-5,7-12,14-16,24-25H,2,6,13,17H2/t24-,25-/m1/s1.
What are the key properties of [(2R,3R)-2-bromo-3-(5,6-dihydronaphthalene-2-carbonyloxy)-5-oxopentyl] naphthalene-2-carboxylate?
[(2R,3R)-2-bromo-3-(5,6-dihydronaphthalene-2-carbonyloxy)-5-oxopentyl] naphthalene-2-carboxylate has a molecular weight of 507.38 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-bromo-3-(5,6-dihydronaphthalene-2-carbonyloxy)-5-oxopentyl] naphthalene-2-carboxylate is sourced from PubChem (CID 144905677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).