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

C15H22Br2O2 — CID 59027045

IUPAC(4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentan-1-ol
SMILESC=C(CO)C[C@H](C)C[C@@H]1CC=C[C@@H](CC=C(Br)Br)O1
InChIInChI=1S/C15H22Br2O2/c1-11(8-12(2)10-18)9-14-5-3-4-13(19-14)6-7-15(16)17/h3-4,7,11,13-14,18H,2,5-6,8-10H2,1H3/t11-,13-,14-/m0/s1
InChIKeyXGRAEKWWCIIMNZ-UBHSHLNASA-N
MW394.15 g/mol
LogP4.69
Rot. Bonds7

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

(4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentan-1-ol (PubChem CID 59027045) has the molecular formula C15H22Br2O2 and a molecular weight of 394.15 g/mol. Its IUPAC name is (4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentan-1-ol.

Molecular Properties

Compound Name(4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentan-1-ol
PubChem CID59027045
Molecular FormulaC15H22Br2O2
Molecular Weight394.15 g/mol
Exact Mass392.00
IUPAC Name(4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentan-1-ol
SMILESC=C(CO)C[C@H](C)C[C@@H]1CC=C[C@@H](CC=C(Br)Br)O1
InChIInChI=1S/C15H22Br2O2/c1-11(8-12(2)10-18)9-14-5-3-4-13(19-14)6-7-15(16)17/h3-4,7,11,13-14,18H,2,5-6,8-10H2,1H3/t11-,13-,14-/m0/s1
InChIKeyXGRAEKWWCIIMNZ-UBHSHLNASA-N
XLogP4.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.15
LogP ≤ 54.69
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-methyl-2-methylidenepentan-1-ol?
The IUPAC name of (4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentan-1-ol (CID 59027045) is (4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentan-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-methyl-2-methylidenepentan-1-ol?
The canonical SMILES for (4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentan-1-ol is C=C(CO)C[C@H](C)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-methyl-2-methylidenepentan-1-ol?
The InChIKey is XGRAEKWWCIIMNZ-UBHSHLNASA-N. The full InChI is InChI=1S/C15H22Br2O2/c1-11(8-12(2)10-18)9-14-5-3-4-13(19-14)6-7-15(16)17/h3-4,7,11,13-14,18H,2,5-6,8-10H2,1H3/t11-,13-,14-/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-methyl-2-methylidenepentan-1-ol?
(4S)-5-[(2R,6R)-6-(3,3-dibromoprop-2-enyl)-3,6-dihydro-2H-pyran-2-yl]-4-methyl-2-methylidenepentan-1-ol has a molecular weight of 394.15 g/mol, XLogP of 4.69, 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-methyl-2-methylidenepentan-1-ol is sourced from PubChem (CID 59027045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).