(4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentanal

C14H20Br2O2 — CID 59027014

IUPAC(4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentanal
SMILESC[C@@H](CCC=O)C[C@@H]1CC=C[C@@H](CC=C(Br)Br)O1
InChIInChI=1S/C14H20Br2O2/c1-11(4-3-9-17)10-13-6-2-5-12(18-13)7-8-14(15)16/h2,5,8-9,11-13H,3-4,6-7,10H2,1H3/t11-,12-,13-/m0/s1
InChIKeyOVOCHXPSFRELMK-AVGNSLFASA-N
MW380.12 g/mol
LogP4.73
Rot. Bonds7

About (4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentanal

(4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentanal (PubChem CID 59027014) has the molecular formula C14H20Br2O2 and a molecular weight of 380.12 g/mol. Its IUPAC name is (4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentanal.

Molecular Properties

Compound Name(4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentanal
PubChem CID59027014
Molecular FormulaC14H20Br2O2
Molecular Weight380.12 g/mol
Exact Mass377.98
IUPAC Name(4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentanal
SMILESC[C@@H](CCC=O)C[C@@H]1CC=C[C@@H](CC=C(Br)Br)O1
InChIInChI=1S/C14H20Br2O2/c1-11(4-3-9-17)10-13-6-2-5-12(18-13)7-8-14(15)16/h2,5,8-9,11-13H,3-4,6-7,10H2,1H3/t11-,12-,13-/m0/s1
InChIKeyOVOCHXPSFRELMK-AVGNSLFASA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.12
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(6-Ethyl-4-methoxy-5-methylcyclohex-2-en-1-yl)acetaldehyde
CID 90946003
(4S)-4-methyl-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentanal
CID 11333052
2-(1-Ethoxyprop-2-enyl)-3-methylcyclohexene-1-carbaldehyde
CID 13111970
2-[(2S,3S)-2-butyl-3,6-dihydro-2H-pyran-3-yl]acetaldehyde
CID 44126840
2-[(2S,3R)-2-butyl-3,6-dihydro-2H-pyran-3-yl]acetaldehyde
CID 44128121

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentanal?
The IUPAC name of (4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentanal (CID 59027014) is (4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentanal.
What is the SMILES notation for (4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentanal?
The canonical SMILES for (4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentanal is C[C@@H](CCC=O)C[C@@H]1CC=C[C@@H](CC=C(Br)Br)O1.
What is the InChIKey of (4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentanal?
The InChIKey is OVOCHXPSFRELMK-AVGNSLFASA-N. The full InChI is InChI=1S/C14H20Br2O2/c1-11(4-3-9-17)10-13-6-2-5-12(18-13)7-8-14(15)16/h2,5,8-9,11-13H,3-4,6-7,10H2,1H3/t11-,12-,13-/m0/s1.
What are the key properties of (4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentanal?
(4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentanal has a molecular weight of 380.12 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentanal is sourced from PubChem (CID 59027014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).