(1R,2R,3S,6R,7S,8S)-10,11-dibromo-12-oxatetracyclo[6.3.1.13,6.02,7]trideca-4,10-dien-9-one

C12H10Br2O2 — CID 177387596

IUPAC(1R,2R,3S,6R,7S,8S)-10,11-dibromo-12-oxatetracyclo[6.3.1.13,6.02,7]trideca-4,10-dien-9-one
SMILESO=C1C(Br)=C(Br)[C@@H]2O[C@H]1[C@@H]1[C@H]2[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H10Br2O2/c13-8-9(14)11-6-4-1-2-5(3-4)7(6)12(16-11)10(8)15/h1-2,4-7,11-12H,3H2/t4-,5+,6-,7+,11-,12+/m1/s1
InChIKeyUEQSZHIAKQLUNN-POYOOGACSA-N
MW346.02 g/mol
LogP2.78
Rot. Bonds

About (1R,2R,3S,6R,7S,8S)-10,11-dibromo-12-oxatetracyclo[6.3.1.13,6.02,7]trideca-4,10-dien-9-one

(1R,2R,3S,6R,7S,8S)-10,11-dibromo-12-oxatetracyclo[6.3.1.13,6.02,7]trideca-4,10-dien-9-one (PubChem CID 177387596) has the molecular formula C12H10Br2O2 and a molecular weight of 346.02 g/mol. Its IUPAC name is (1R,2R,3S,6R,7S,8S)-10,11-dibromo-12-oxatetracyclo[6.3.1.13,6.02,7]trideca-4,10-dien-9-one.

Molecular Properties

Compound Name(1R,2R,3S,6R,7S,8S)-10,11-dibromo-12-oxatetracyclo[6.3.1.13,6.02,7]trideca-4,10-dien-9-one
PubChem CID177387596
Molecular FormulaC12H10Br2O2
Molecular Weight346.02 g/mol
Exact Mass343.90
IUPAC Name(1R,2R,3S,6R,7S,8S)-10,11-dibromo-12-oxatetracyclo[6.3.1.13,6.02,7]trideca-4,10-dien-9-one
SMILESO=C1C(Br)=C(Br)[C@@H]2O[C@H]1[C@@H]1[C@H]2[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H10Br2O2/c13-8-9(14)11-6-4-1-2-5(3-4)7(6)12(16-11)10(8)15/h1-2,4-7,11-12H,3H2/t4-,5+,6-,7+,11-,12+/m1/s1
InChIKeyUEQSZHIAKQLUNN-POYOOGACSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.02
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,3S,6R,7S,8S)-10,11-dibromo-12-oxatetracyclo[6.3.1.13,6.02,7]trideca-4,10-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6R,7S,8S)-10,11-dibromo-12-oxatetracyclo[6.3.1.13,6.02,7]trideca-4,10-dien-9-one?
The IUPAC name of (1R,2R,3S,6R,7S,8S)-10,11-dibromo-12-oxatetracyclo[6.3.1.13,6.02,7]trideca-4,10-dien-9-one (CID 177387596) is (1R,2R,3S,6R,7S,8S)-10,11-dibromo-12-oxatetracyclo[6.3.1.13,6.02,7]trideca-4,10-dien-9-one.
What is the SMILES notation for (1R,2R,3S,6R,7S,8S)-10,11-dibromo-12-oxatetracyclo[6.3.1.13,6.02,7]trideca-4,10-dien-9-one?
The canonical SMILES for (1R,2R,3S,6R,7S,8S)-10,11-dibromo-12-oxatetracyclo[6.3.1.13,6.02,7]trideca-4,10-dien-9-one is O=C1C(Br)=C(Br)[C@@H]2O[C@H]1[C@@H]1[C@H]2[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3S,6R,7S,8S)-10,11-dibromo-12-oxatetracyclo[6.3.1.13,6.02,7]trideca-4,10-dien-9-one?
The InChIKey is UEQSZHIAKQLUNN-POYOOGACSA-N. The full InChI is InChI=1S/C12H10Br2O2/c13-8-9(14)11-6-4-1-2-5(3-4)7(6)12(16-11)10(8)15/h1-2,4-7,11-12H,3H2/t4-,5+,6-,7+,11-,12+/m1/s1.
What are the key properties of (1R,2R,3S,6R,7S,8S)-10,11-dibromo-12-oxatetracyclo[6.3.1.13,6.02,7]trideca-4,10-dien-9-one?
(1R,2R,3S,6R,7S,8S)-10,11-dibromo-12-oxatetracyclo[6.3.1.13,6.02,7]trideca-4,10-dien-9-one has a molecular weight of 346.02 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6R,7S,8S)-10,11-dibromo-12-oxatetracyclo[6.3.1.13,6.02,7]trideca-4,10-dien-9-one is sourced from PubChem (CID 177387596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).