(1S,3R,4R,7S)-5-bromo-7-butoxy-1-(hydroxymethyl)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one

C14H19BrO4 — CID 25075027

IUPAC(1S,3R,4R,7S)-5-bromo-7-butoxy-1-(hydroxymethyl)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESCCCCO[C@H]1C[C@H]2C(Br)=C[C@@]1(CO)C(=O)[C@]21CO1
InChIInChI=1S/C14H19BrO4/c1-2-3-4-18-11-5-9-10(15)6-13(11,7-16)12(17)14(9)8-19-14/h6,9,11,16H,2-5,7-8H2,1H3/t9-,11-,13-,14-/m0/s1
InChIKeyFTHQVPMQFZIPJT-RETIQXCHSA-N
MW331.21 g/mol
LogP1.80
Rot. Bonds5

About (1S,3R,4R,7S)-5-bromo-7-butoxy-1-(hydroxymethyl)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one

(1S,3R,4R,7S)-5-bromo-7-butoxy-1-(hydroxymethyl)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (PubChem CID 25075027) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is (1S,3R,4R,7S)-5-bromo-7-butoxy-1-(hydroxymethyl)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.

Molecular Properties

Compound Name(1S,3R,4R,7S)-5-bromo-7-butoxy-1-(hydroxymethyl)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
PubChem CID25075027
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Name(1S,3R,4R,7S)-5-bromo-7-butoxy-1-(hydroxymethyl)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESCCCCO[C@H]1C[C@H]2C(Br)=C[C@@]1(CO)C(=O)[C@]21CO1
InChIInChI=1S/C14H19BrO4/c1-2-3-4-18-11-5-9-10(15)6-13(11,7-16)12(17)14(9)8-19-14/h6,9,11,16H,2-5,7-8H2,1H3/t9-,11-,13-,14-/m0/s1
InChIKeyFTHQVPMQFZIPJT-RETIQXCHSA-N
XLogP1.80
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,7S)-5-bromo-7-butoxy-1-(hydroxymethyl)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The IUPAC name of (1S,3R,4R,7S)-5-bromo-7-butoxy-1-(hydroxymethyl)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (CID 25075027) is (1S,3R,4R,7S)-5-bromo-7-butoxy-1-(hydroxymethyl)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.
What is the SMILES notation for (1S,3R,4R,7S)-5-bromo-7-butoxy-1-(hydroxymethyl)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The canonical SMILES for (1S,3R,4R,7S)-5-bromo-7-butoxy-1-(hydroxymethyl)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is CCCCO[C@H]1C[C@H]2C(Br)=C[C@@]1(CO)C(=O)[C@]21CO1.
What is the InChIKey of (1S,3R,4R,7S)-5-bromo-7-butoxy-1-(hydroxymethyl)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The InChIKey is FTHQVPMQFZIPJT-RETIQXCHSA-N. The full InChI is InChI=1S/C14H19BrO4/c1-2-3-4-18-11-5-9-10(15)6-13(11,7-16)12(17)14(9)8-19-14/h6,9,11,16H,2-5,7-8H2,1H3/t9-,11-,13-,14-/m0/s1.
What are the key properties of (1S,3R,4R,7S)-5-bromo-7-butoxy-1-(hydroxymethyl)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
(1S,3R,4R,7S)-5-bromo-7-butoxy-1-(hydroxymethyl)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one has a molecular weight of 331.21 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,7S)-5-bromo-7-butoxy-1-(hydroxymethyl)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is sourced from PubChem (CID 25075027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).