(1S,3R,4S,7S,8R,10S,11S)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one

C10H9BrO2 — CID 125036738

IUPAC(1S,3R,4S,7S,8R,10S,11S)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
SMILESO=C1[C@@H]2[C@@H]3C=C[C@@H]4[C@@H]3O[C@@H]2[C@@H](Br)[C@H]14
InChIInChI=1S/C10H9BrO2/c11-7-5-3-1-2-4-6(8(5)12)10(7)13-9(3)4/h1-7,9-10H/t3-,4-,5+,6-,7-,9-,10-/m0/s1
InChIKeyYMKSLXXFCXAQRL-PJRAKUAJSA-N
MW241.08 g/mol
LogP1.15
Rot. Bonds

About (1S,3R,4S,7S,8R,10S,11S)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one

(1S,3R,4S,7S,8R,10S,11S)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one (PubChem CID 125036738) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is (1S,3R,4S,7S,8R,10S,11S)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one.

Molecular Properties

Compound Name(1S,3R,4S,7S,8R,10S,11S)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
PubChem CID125036738
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name(1S,3R,4S,7S,8R,10S,11S)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
SMILESO=C1[C@@H]2[C@@H]3C=C[C@@H]4[C@@H]3O[C@@H]2[C@@H](Br)[C@H]14
InChIInChI=1S/C10H9BrO2/c11-7-5-3-1-2-4-6(8(5)12)10(7)13-9(3)4/h1-7,9-10H/t3-,4-,5+,6-,7-,9-,10-/m0/s1
InChIKeyYMKSLXXFCXAQRL-PJRAKUAJSA-N
XLogP1.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3R,4S,7S,8R,10S,11S)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-Oxatetracyclo[5.4.0.0(3,10).0(4,8)]undeca-5-en-2-one
CID 144107
4,2,7-Ethanylylidenecyclopenta[b]pyran-9-one, 2,3,4,4a,7,7a-hexahydro-7a-methyl-
CID 570986
11-Oxatetracyclo[4.2.1.1(2,5).1(3,9)]undec-7-en-10-one, 4-bromo-
CID 595188
11-Deuterio-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
CID 23258442
11-Bromo-2-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-9-one
CID 22217242
(1S,3R,4S,7S,8S,10R)-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
CID 125035172
(1S,3R,4S,7S,8R,10S,11R)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
CID 125036739
(1R,3R,4S,7R,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
CID 130891461
(1S,3S,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
CID 130991835

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,7S,8R,10S,11S)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
The IUPAC name of (1S,3R,4S,7S,8R,10S,11S)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one (CID 125036738) is (1S,3R,4S,7S,8R,10S,11S)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one.
What is the SMILES notation for (1S,3R,4S,7S,8R,10S,11S)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
The canonical SMILES for (1S,3R,4S,7S,8R,10S,11S)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one is O=C1[C@@H]2[C@@H]3C=C[C@@H]4[C@@H]3O[C@@H]2[C@@H](Br)[C@H]14.
What is the InChIKey of (1S,3R,4S,7S,8R,10S,11S)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
The InChIKey is YMKSLXXFCXAQRL-PJRAKUAJSA-N. The full InChI is InChI=1S/C10H9BrO2/c11-7-5-3-1-2-4-6(8(5)12)10(7)13-9(3)4/h1-7,9-10H/t3-,4-,5+,6-,7-,9-,10-/m0/s1.
What are the key properties of (1S,3R,4S,7S,8R,10S,11S)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
(1S,3R,4S,7S,8R,10S,11S)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one has a molecular weight of 241.08 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,7S,8R,10S,11S)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one is sourced from PubChem (CID 125036738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).