[(3aS,9aR,9bR)-9b-bromo-7,7-dimethyl-1,3-dioxo-3a,4,6,9a-tetrahydrobenzo[e][2]benzofuran-9-yl] acetate

C16H17BrO5 — CID 15922863

IUPAC[(3aS,9aR,9bR)-9b-bromo-7,7-dimethyl-1,3-dioxo-3a,4,6,9a-tetrahydrobenzo[e][2]benzofuran-9-yl] acetate
SMILESCC(=O)OC1=CC(C)(C)CC2=CC[C@H]3C(=O)OC(=O)[C@@]3(Br)[C@H]21
InChIInChI=1S/C16H17BrO5/c1-8(18)21-11-7-15(2,3)6-9-4-5-10-13(19)22-14(20)16(10,17)12(9)11/h4,7,10,12H,5-6H2,1-3H3/t10-,12+,16-/m0/s1
InChIKeyZPSPWHNKIRNAFV-IETSOEAISA-N
MW369.21 g/mol
LogP2.64
Rot. Bonds1

About [(3aS,9aR,9bR)-9b-bromo-7,7-dimethyl-1,3-dioxo-3a,4,6,9a-tetrahydrobenzo[e][2]benzofuran-9-yl] acetate

[(3aS,9aR,9bR)-9b-bromo-7,7-dimethyl-1,3-dioxo-3a,4,6,9a-tetrahydrobenzo[e][2]benzofuran-9-yl] acetate (PubChem CID 15922863) has the molecular formula C16H17BrO5 and a molecular weight of 369.21 g/mol. Its IUPAC name is [(3aS,9aR,9bR)-9b-bromo-7,7-dimethyl-1,3-dioxo-3a,4,6,9a-tetrahydrobenzo[e][2]benzofuran-9-yl] acetate.

Molecular Properties

Compound Name[(3aS,9aR,9bR)-9b-bromo-7,7-dimethyl-1,3-dioxo-3a,4,6,9a-tetrahydrobenzo[e][2]benzofuran-9-yl] acetate
PubChem CID15922863
Molecular FormulaC16H17BrO5
Molecular Weight369.21 g/mol
Exact Mass368.03
IUPAC Name[(3aS,9aR,9bR)-9b-bromo-7,7-dimethyl-1,3-dioxo-3a,4,6,9a-tetrahydrobenzo[e][2]benzofuran-9-yl] acetate
SMILESCC(=O)OC1=CC(C)(C)CC2=CC[C@H]3C(=O)OC(=O)[C@@]3(Br)[C@H]21
InChIInChI=1S/C16H17BrO5/c1-8(18)21-11-7-15(2,3)6-9-4-5-10-13(19)22-14(20)16(10,17)12(9)11/h4,7,10,12H,5-6H2,1-3H3/t10-,12+,16-/m0/s1
InChIKeyZPSPWHNKIRNAFV-IETSOEAISA-N
XLogP2.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aS,9aR,9bR)-9b-bromo-7,7-dimethyl-1,3-dioxo-3a,4,6,9a-tetrahydrobenzo[e][2]benzofuran-9-yl] acetate with MolForge

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Related Compounds

[(1S,3R,5S,9R,10S)-9-bromo-13,13-dimethyl-6,8-dioxo-2,7-dioxatetracyclo[8.4.0.01,3.05,9]tetradec-11-en-11-yl] acetate
CID 101192122
(12a-bromo-1-hydroxy-3-methyl-7,12-dioxo-2,3,4,6,6a,7a,11a,12b-octahydro-1H-benzo[a]anthracen-8-yl) acetate
CID 132766904
(5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate
CID 59051389
[(1R,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate
CID 101069328
(2-bromo-5-oxo-2H-furan-3-yl) acetate
CID 14526742
[(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 10262476
(3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 95054967
(5-ethenyl-3,3-dimethylcyclohexa-1,5-dien-1-yl) acetate
CID 10976334
[(4R,5R)-5-ethenyl-5-methyl-4-prop-1-en-2-ylcyclohexen-1-yl] acetate
CID 11074921
[3-methyl-3-(3-methylbut-3-enyl)cyclopenten-1-yl] acetate
CID 14060582
[4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate
CID 98078095
ethyl (6S)-2-acetyloxybicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 66902478

Frequently Asked Questions

What is the IUPAC name of [(3aS,9aR,9bR)-9b-bromo-7,7-dimethyl-1,3-dioxo-3a,4,6,9a-tetrahydrobenzo[e][2]benzofuran-9-yl] acetate?
The IUPAC name of [(3aS,9aR,9bR)-9b-bromo-7,7-dimethyl-1,3-dioxo-3a,4,6,9a-tetrahydrobenzo[e][2]benzofuran-9-yl] acetate (CID 15922863) is [(3aS,9aR,9bR)-9b-bromo-7,7-dimethyl-1,3-dioxo-3a,4,6,9a-tetrahydrobenzo[e][2]benzofuran-9-yl] acetate.
What is the SMILES notation for [(3aS,9aR,9bR)-9b-bromo-7,7-dimethyl-1,3-dioxo-3a,4,6,9a-tetrahydrobenzo[e][2]benzofuran-9-yl] acetate?
The canonical SMILES for [(3aS,9aR,9bR)-9b-bromo-7,7-dimethyl-1,3-dioxo-3a,4,6,9a-tetrahydrobenzo[e][2]benzofuran-9-yl] acetate is CC(=O)OC1=CC(C)(C)CC2=CC[C@H]3C(=O)OC(=O)[C@@]3(Br)[C@H]21.
What is the InChIKey of [(3aS,9aR,9bR)-9b-bromo-7,7-dimethyl-1,3-dioxo-3a,4,6,9a-tetrahydrobenzo[e][2]benzofuran-9-yl] acetate?
The InChIKey is ZPSPWHNKIRNAFV-IETSOEAISA-N. The full InChI is InChI=1S/C16H17BrO5/c1-8(18)21-11-7-15(2,3)6-9-4-5-10-13(19)22-14(20)16(10,17)12(9)11/h4,7,10,12H,5-6H2,1-3H3/t10-,12+,16-/m0/s1.
What are the key properties of [(3aS,9aR,9bR)-9b-bromo-7,7-dimethyl-1,3-dioxo-3a,4,6,9a-tetrahydrobenzo[e][2]benzofuran-9-yl] acetate?
[(3aS,9aR,9bR)-9b-bromo-7,7-dimethyl-1,3-dioxo-3a,4,6,9a-tetrahydrobenzo[e][2]benzofuran-9-yl] acetate has a molecular weight of 369.21 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9aR,9bR)-9b-bromo-7,7-dimethyl-1,3-dioxo-3a,4,6,9a-tetrahydrobenzo[e][2]benzofuran-9-yl] acetate is sourced from PubChem (CID 15922863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).