[(1R,2S,4S)-1-acetyloxy-4-bromo-1,2,3,4-tetrahydrochrysen-2-yl] acetate

C22H19BrO4 — CID 10550398

IUPAC[(1R,2S,4S)-1-acetyloxy-4-bromo-1,2,3,4-tetrahydrochrysen-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](Br)c2c(ccc3c2ccc2ccccc23)[C@H]1OC(C)=O
InChIInChI=1S/C22H19BrO4/c1-12(24)26-20-11-19(23)21-17-8-7-14-5-3-4-6-15(14)16(17)9-10-18(21)22(20)27-13(2)25/h3-10,19-20,22H,11H2,1-2H3/t19-,20-,22+/m0/s1
InChIKeyOHZLSAOJZRQXSC-JAXLGGSGSA-N
MW427.29 g/mol
LogP5.37
Rot. Bonds2

About [(1R,2S,4S)-1-acetyloxy-4-bromo-1,2,3,4-tetrahydrochrysen-2-yl] acetate

[(1R,2S,4S)-1-acetyloxy-4-bromo-1,2,3,4-tetrahydrochrysen-2-yl] acetate (PubChem CID 10550398) has the molecular formula C22H19BrO4 and a molecular weight of 427.29 g/mol. Its IUPAC name is [(1R,2S,4S)-1-acetyloxy-4-bromo-1,2,3,4-tetrahydrochrysen-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4S)-1-acetyloxy-4-bromo-1,2,3,4-tetrahydrochrysen-2-yl] acetate
PubChem CID10550398
Molecular FormulaC22H19BrO4
Molecular Weight427.29 g/mol
Exact Mass426.05
IUPAC Name[(1R,2S,4S)-1-acetyloxy-4-bromo-1,2,3,4-tetrahydrochrysen-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](Br)c2c(ccc3c2ccc2ccccc23)[C@H]1OC(C)=O
InChIInChI=1S/C22H19BrO4/c1-12(24)26-20-11-19(23)21-17-8-7-14-5-3-4-6-15(14)16(17)9-10-18(21)22(20)27-13(2)25/h3-10,19-20,22H,11H2,1-2H3/t19-,20-,22+/m0/s1
InChIKeyOHZLSAOJZRQXSC-JAXLGGSGSA-N
XLogP5.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.29
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-acetyloxy-4-bromo-1,2,3,4-tetrahydrochrysen-2-yl] acetate?
The IUPAC name of [(1R,2S,4S)-1-acetyloxy-4-bromo-1,2,3,4-tetrahydrochrysen-2-yl] acetate (CID 10550398) is [(1R,2S,4S)-1-acetyloxy-4-bromo-1,2,3,4-tetrahydrochrysen-2-yl] acetate.
What is the SMILES notation for [(1R,2S,4S)-1-acetyloxy-4-bromo-1,2,3,4-tetrahydrochrysen-2-yl] acetate?
The canonical SMILES for [(1R,2S,4S)-1-acetyloxy-4-bromo-1,2,3,4-tetrahydrochrysen-2-yl] acetate is CC(=O)O[C@H]1C[C@H](Br)c2c(ccc3c2ccc2ccccc23)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,4S)-1-acetyloxy-4-bromo-1,2,3,4-tetrahydrochrysen-2-yl] acetate?
The InChIKey is OHZLSAOJZRQXSC-JAXLGGSGSA-N. The full InChI is InChI=1S/C22H19BrO4/c1-12(24)26-20-11-19(23)21-17-8-7-14-5-3-4-6-15(14)16(17)9-10-18(21)22(20)27-13(2)25/h3-10,19-20,22H,11H2,1-2H3/t19-,20-,22+/m0/s1.
What are the key properties of [(1R,2S,4S)-1-acetyloxy-4-bromo-1,2,3,4-tetrahydrochrysen-2-yl] acetate?
[(1R,2S,4S)-1-acetyloxy-4-bromo-1,2,3,4-tetrahydrochrysen-2-yl] acetate has a molecular weight of 427.29 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-1-acetyloxy-4-bromo-1,2,3,4-tetrahydrochrysen-2-yl] acetate is sourced from PubChem (CID 10550398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).