(1S,4R,5R,7R)-9-bromo-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one

C14H19BrO2 — CID 11266532

IUPAC(1S,4R,5R,7R)-9-bromo-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
SMILESCC(C)[C@H]1CC[C@@]23O[C@@H](C=C(Br)C2=O)C[C@]13C
InChIInChI=1S/C14H19BrO2/c1-8(2)10-4-5-14-12(16)11(15)6-9(17-14)7-13(10,14)3/h6,8-10H,4-5,7H2,1-3H3/t9-,10+,13+,14+/m0/s1
InChIKeyQSASHYCUNAOXIK-GZZJDILISA-N
MW299.21 g/mol
LogP3.45
Rot. Bonds1

About (1S,4R,5R,7R)-9-bromo-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one

(1S,4R,5R,7R)-9-bromo-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one (PubChem CID 11266532) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is (1S,4R,5R,7R)-9-bromo-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one.

Molecular Properties

Compound Name(1S,4R,5R,7R)-9-bromo-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
PubChem CID11266532
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name(1S,4R,5R,7R)-9-bromo-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
SMILESCC(C)[C@H]1CC[C@@]23O[C@@H](C=C(Br)C2=O)C[C@]13C
InChIInChI=1S/C14H19BrO2/c1-8(2)10-4-5-14-12(16)11(15)6-9(17-14)7-13(10,14)3/h6,8-10H,4-5,7H2,1-3H3/t9-,10+,13+,14+/m0/s1
InChIKeyQSASHYCUNAOXIK-GZZJDILISA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4R,5R,7R)-9-bromo-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one with MolForge

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Related Compounds

(1S,4R,5R,7R)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
CID 11458679
(1R,5R,7S)-5-methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
CID 134910864
(1S,2S,3R,6S,7R,8R)-10,11-dibromo-12-oxatetracyclo[6.3.1.13,6.02,7]trideca-4,10-dien-9-one
CID 134936150
3-Prop-2-enyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
CID 134965005
(1R,4R,5S,7S)-5-methyl-4-propyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
CID 134987174
5-Methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
CID 130036537
(1S,5S,7R)-5-methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
CID 130765337
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,7R)-9-bromo-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one?
The IUPAC name of (1S,4R,5R,7R)-9-bromo-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one (CID 11266532) is (1S,4R,5R,7R)-9-bromo-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one.
What is the SMILES notation for (1S,4R,5R,7R)-9-bromo-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one?
The canonical SMILES for (1S,4R,5R,7R)-9-bromo-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one is CC(C)[C@H]1CC[C@@]23O[C@@H](C=C(Br)C2=O)C[C@]13C.
What is the InChIKey of (1S,4R,5R,7R)-9-bromo-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one?
The InChIKey is QSASHYCUNAOXIK-GZZJDILISA-N. The full InChI is InChI=1S/C14H19BrO2/c1-8(2)10-4-5-14-12(16)11(15)6-9(17-14)7-13(10,14)3/h6,8-10H,4-5,7H2,1-3H3/t9-,10+,13+,14+/m0/s1.
What are the key properties of (1S,4R,5R,7R)-9-bromo-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one?
(1S,4R,5R,7R)-9-bromo-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one has a molecular weight of 299.21 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,7R)-9-bromo-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one is sourced from PubChem (CID 11266532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).