(5S)-9-bromo-8-propan-2-yl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione

C12H13BrO3 — CID 102100749

IUPAC(5S)-9-bromo-8-propan-2-yl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
SMILESCC(C)C1=CC(=O)[C@@]2(C=C1Br)CCC(=O)O2
InChIInChI=1S/C12H13BrO3/c1-7(2)8-5-10(14)12(6-9(8)13)4-3-11(15)16-12/h5-7H,3-4H2,1-2H3/t12-/m0/s1
InChIKeyFXZNPSQNMHLJIU-LBPRGKRZSA-N
MW285.14 g/mol
LogP2.51
Rot. Bonds1

About (5S)-9-bromo-8-propan-2-yl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione

(5S)-9-bromo-8-propan-2-yl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione (PubChem CID 102100749) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is (5S)-9-bromo-8-propan-2-yl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione.

Molecular Properties

Compound Name(5S)-9-bromo-8-propan-2-yl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
PubChem CID102100749
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name(5S)-9-bromo-8-propan-2-yl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
SMILESCC(C)C1=CC(=O)[C@@]2(C=C1Br)CCC(=O)O2
InChIInChI=1S/C12H13BrO3/c1-7(2)8-5-10(14)12(6-9(8)13)4-3-11(15)16-12/h5-7H,3-4H2,1-2H3/t12-/m0/s1
InChIKeyFXZNPSQNMHLJIU-LBPRGKRZSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-9-bromo-10-fluoro-7-methyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
CID 72374566
(5S)-10-methyl-7-propan-2-yl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
CID 117997197
(3S,4R,5S)-5-(6-bromo-4,4-dimethoxy-3-oxocyclohexa-1,5-dien-1-yl)-3,4-dimethyloxolan-2-one
CID 11244871
(5S)-7,8,10-trimethyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
CID 125477059
1-Oxaspiro[4.5]deca-7,9-diene-2,6-dione
CID 130031433
(5S)-7-bromo-9-chloro-8,10-dimethyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
CID 177853935
(5S)-7-methyl-10-propan-2-yl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
CID 89932498
(5S)-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
CID 102204185
(2S)-4-bromospiro[5,6,7,8-tetrahydronaphthalene-2,5'-oxolane]-1,2'-dione
CID 117997196
(5S)-9-chloro-8,10-dimethyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
CID 117997198
(3S,4R,5R)-5-(6-bromo-4,4-dimethoxy-3-oxocyclohexa-1,5-dien-1-yl)-3,4-dimethyloxolan-2-one
CID 102332802
9-Methyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
CID 130031435

Frequently Asked Questions

What is the IUPAC name of (5S)-9-bromo-8-propan-2-yl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione?
The IUPAC name of (5S)-9-bromo-8-propan-2-yl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione (CID 102100749) is (5S)-9-bromo-8-propan-2-yl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione.
What is the SMILES notation for (5S)-9-bromo-8-propan-2-yl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione?
The canonical SMILES for (5S)-9-bromo-8-propan-2-yl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione is CC(C)C1=CC(=O)[C@@]2(C=C1Br)CCC(=O)O2.
What is the InChIKey of (5S)-9-bromo-8-propan-2-yl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione?
The InChIKey is FXZNPSQNMHLJIU-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-7(2)8-5-10(14)12(6-9(8)13)4-3-11(15)16-12/h5-7H,3-4H2,1-2H3/t12-/m0/s1.
What are the key properties of (5S)-9-bromo-8-propan-2-yl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione?
(5S)-9-bromo-8-propan-2-yl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione has a molecular weight of 285.14 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-bromo-8-propan-2-yl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione is sourced from PubChem (CID 102100749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).