(4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-1-ol

C14H22Br2O2 — CID 59026990

IUPAC(4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-1-ol
SMILESC[C@@H](CCCO)C[C@@H]1CC=C[C@@H](CC=C(Br)Br)O1
InChIInChI=1S/C14H22Br2O2/c1-11(4-3-9-17)10-13-6-2-5-12(18-13)7-8-14(15)16/h2,5,8,11-13,17H,3-4,6-7,9-10H2,1H3/t11-,12-,13-/m0/s1
InChIKeyIIBVUUMWRPULIC-AVGNSLFASA-N
MW382.14 g/mol
LogP4.52
Rot. Bonds7

About (4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-1-ol

(4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-1-ol (PubChem CID 59026990) has the molecular formula C14H22Br2O2 and a molecular weight of 382.14 g/mol. Its IUPAC name is (4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-1-ol.

Molecular Properties

Compound Name(4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-1-ol
PubChem CID59026990
Molecular FormulaC14H22Br2O2
Molecular Weight382.14 g/mol
Exact Mass380.00
IUPAC Name(4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-1-ol
SMILESC[C@@H](CCCO)C[C@@H]1CC=C[C@@H](CC=C(Br)Br)O1
InChIInChI=1S/C14H22Br2O2/c1-11(4-3-9-17)10-13-6-2-5-12(18-13)7-8-14(15)16/h2,5,8,11-13,17H,3-4,6-7,9-10H2,1H3/t11-,12-,13-/m0/s1
InChIKeyIIBVUUMWRPULIC-AVGNSLFASA-N
XLogP4.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.14
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-methylpentan-1-ol?
The IUPAC name of (4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-1-ol (CID 59026990) is (4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-1-ol.
What is the SMILES notation for (4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-1-ol?
The canonical SMILES for (4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-1-ol is C[C@@H](CCCO)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-methylpentan-1-ol?
The InChIKey is IIBVUUMWRPULIC-AVGNSLFASA-N. The full InChI is InChI=1S/C14H22Br2O2/c1-11(4-3-9-17)10-13-6-2-5-12(18-13)7-8-14(15)16/h2,5,8,11-13,17H,3-4,6-7,9-10H2,1H3/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-methylpentan-1-ol?
(4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-1-ol has a molecular weight of 382.14 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 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-methylpentan-1-ol is sourced from PubChem (CID 59026990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).