[(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

C16H17BrO6 — CID 101192122

IUPAC[(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
SMILESCC(=O)OC1=CC(C)(C)C[C@@]23O[C@@H]2C[C@H]2C(=O)OC(=O)[C@@]2(Br)[C@@H]13
InChIInChI=1S/C16H17BrO6/c1-7(18)21-9-5-14(2,3)6-15-10(23-15)4-8-12(19)22-13(20)16(8,17)11(9)15/h5,8,10-11H,4,6H2,1-3H3/t8-,10+,11-,15+,16-/m0/s1
InChIKeyDDXDCRJYJXNZEI-NGHYIZSVSA-N
MW385.21 g/mol
LogP1.85
Rot. Bonds1

About [(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

[(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 (PubChem CID 101192122) has the molecular formula C16H17BrO6 and a molecular weight of 385.21 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101192122
Molecular FormulaC16H17BrO6
Molecular Weight385.21 g/mol
Exact Mass384.02
IUPAC Name[(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
SMILESCC(=O)OC1=CC(C)(C)C[C@@]23O[C@@H]2C[C@H]2C(=O)OC(=O)[C@@]2(Br)[C@@H]13
InChIInChI=1S/C16H17BrO6/c1-7(18)21-9-5-14(2,3)6-15-10(23-15)4-8-12(19)22-13(20)16(8,17)11(9)15/h5,8,10-11H,4,6H2,1-3H3/t8-,10+,11-,15+,16-/m0/s1
InChIKeyDDXDCRJYJXNZEI-NGHYIZSVSA-N
XLogP1.85
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(3aS,9aR,9bR)-9b-bromo-7,7-dimethyl-1,3-dioxo-3a,4,6,9a-tetrahydrobenzo[e][2]benzofuran-9-yl] acetate
CID 15922863
(3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 95054967
(2-bromo-5-oxo-2H-furan-3-yl) acetate
CID 14526742
[4-(2,6-dioxooxan-3-yl)phenyl] acetate
CID 88789731
(1,6-dimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-2-benzofuran-5-yl) acetate
CID 144795396
(3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate
CID 138976903
(5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate
CID 59051389
(7,7-dimethyl-4a,5,6,10a-tetrahydroxanthen-4-yl) acetate
CID 90809149
(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
[(1R,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate
CID 101069328
(1S,4S,8S)-8-acetyl-4,6-dibromo-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 15530413
[4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate
CID 98078095

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC1=CC(C)(C)C[C@@]23O[C@@H]2C[C@H]2C(=O)OC(=O)[C@@]2(Br)[C@@H]13.
What is the InChIKey of [(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?
The InChIKey is DDXDCRJYJXNZEI-NGHYIZSVSA-N. The full InChI is InChI=1S/C16H17BrO6/c1-7(18)21-9-5-14(2,3)6-15-10(23-15)4-8-12(19)22-13(20)16(8,17)11(9)15/h5,8,10-11H,4,6H2,1-3H3/t8-,10+,11-,15+,16-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 385.21 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101192122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).