(5S)-9-bromo-8-propan-2-yl-1,4-dioxaspiro[4.5]deca-7,9-diene-3,6-dione

C11H11BrO4 — CID 162401658

IUPAC(5S)-9-bromo-8-propan-2-yl-1,4-dioxaspiro[4.5]deca-7,9-diene-3,6-dione
SMILESCC(C)C1=CC(=O)[C@@]2(C=C1Br)OCC(=O)O2
InChIInChI=1S/C11H11BrO4/c1-6(2)7-3-9(13)11(4-8(7)12)15-5-10(14)16-11/h3-4,6H,5H2,1-2H3/t11-/m0/s1
InChIKeyYCVFMTWULUSJFQ-NSHDSACASA-N
MW287.11 g/mol
LogP1.70
Rot. Bonds1

About (5S)-9-bromo-8-propan-2-yl-1,4-dioxaspiro[4.5]deca-7,9-diene-3,6-dione

(5S)-9-bromo-8-propan-2-yl-1,4-dioxaspiro[4.5]deca-7,9-diene-3,6-dione (PubChem CID 162401658) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is (5S)-9-bromo-8-propan-2-yl-1,4-dioxaspiro[4.5]deca-7,9-diene-3,6-dione.

Molecular Properties

Compound Name(5S)-9-bromo-8-propan-2-yl-1,4-dioxaspiro[4.5]deca-7,9-diene-3,6-dione
PubChem CID162401658
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name(5S)-9-bromo-8-propan-2-yl-1,4-dioxaspiro[4.5]deca-7,9-diene-3,6-dione
SMILESCC(C)C1=CC(=O)[C@@]2(C=C1Br)OCC(=O)O2
InChIInChI=1S/C11H11BrO4/c1-6(2)7-3-9(13)11(4-8(7)12)15-5-10(14)16-11/h3-4,6H,5H2,1-2H3/t11-/m0/s1
InChIKeyYCVFMTWULUSJFQ-NSHDSACASA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-bromo-8-propan-2-yl-1,4-dioxaspiro[4.5]deca-7,9-diene-3,6-dione?
The IUPAC name of (5S)-9-bromo-8-propan-2-yl-1,4-dioxaspiro[4.5]deca-7,9-diene-3,6-dione (CID 162401658) is (5S)-9-bromo-8-propan-2-yl-1,4-dioxaspiro[4.5]deca-7,9-diene-3,6-dione.
What is the SMILES notation for (5S)-9-bromo-8-propan-2-yl-1,4-dioxaspiro[4.5]deca-7,9-diene-3,6-dione?
The canonical SMILES for (5S)-9-bromo-8-propan-2-yl-1,4-dioxaspiro[4.5]deca-7,9-diene-3,6-dione is CC(C)C1=CC(=O)[C@@]2(C=C1Br)OCC(=O)O2.
What is the InChIKey of (5S)-9-bromo-8-propan-2-yl-1,4-dioxaspiro[4.5]deca-7,9-diene-3,6-dione?
The InChIKey is YCVFMTWULUSJFQ-NSHDSACASA-N. The full InChI is InChI=1S/C11H11BrO4/c1-6(2)7-3-9(13)11(4-8(7)12)15-5-10(14)16-11/h3-4,6H,5H2,1-2H3/t11-/m0/s1.
What are the key properties of (5S)-9-bromo-8-propan-2-yl-1,4-dioxaspiro[4.5]deca-7,9-diene-3,6-dione?
(5S)-9-bromo-8-propan-2-yl-1,4-dioxaspiro[4.5]deca-7,9-diene-3,6-dione has a molecular weight of 287.11 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-bromo-8-propan-2-yl-1,4-dioxaspiro[4.5]deca-7,9-diene-3,6-dione is sourced from PubChem (CID 162401658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).