(2S,6R)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran

C23H42Br2O — CID 134928636

IUPAC(2S,6R)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran
SMILESBrCCCCCCCCC[C@H]1CC=C[C@@H](CCCCCCCCCBr)O1
InChIInChI=1S/C23H42Br2O/c24-20-13-9-5-1-3-7-11-16-22-18-15-19-23(26-22)17-12-8-4-2-6-10-14-21-25/h15,18,22-23H,1-14,16-17,19-21H2/t22-,23+/m1/s1
InChIKeyVJDRVTQMXJJSOW-PKTZIBPZSA-N
MW494.40 g/mol
LogP8.73
Rot. Bonds18

About (2S,6R)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran

(2S,6R)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran (PubChem CID 134928636) has the molecular formula C23H42Br2O and a molecular weight of 494.40 g/mol. Its IUPAC name is (2S,6R)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2S,6R)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran
PubChem CID134928636
Molecular FormulaC23H42Br2O
Molecular Weight494.40 g/mol
Exact Mass492.16
IUPAC Name(2S,6R)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran
SMILESBrCCCCCCCCC[C@H]1CC=C[C@@H](CCCCCCCCCBr)O1
InChIInChI=1S/C23H42Br2O/c24-20-13-9-5-1-3-7-11-16-22-18-15-19-23(26-22)17-12-8-4-2-6-10-14-21-25/h15,18,22-23H,1-14,16-17,19-21H2/t22-,23+/m1/s1
InChIKeyVJDRVTQMXJJSOW-PKTZIBPZSA-N
XLogP8.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.40
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,6R)-2,6-diheptyl-3,6-dihydro-2H-pyran
CID 101463857
(2S,6S)-2-[(E)-3-bromo-2-methylprop-1-enyl]-4-methylidene-6-prop-2-enyloxane
CID 46837951
(2S,6S)-2,6-diheptyl-3,6-dihydro-2H-pyran
CID 134928245
(2S,6S)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran
CID 134928355
(2S,6R)-2,6-bis(dec-9-enyl)-3,6-dihydro-2H-pyran
CID 134928452
(2S,6S)-2,6-bis(dec-9-enyl)-3,6-dihydro-2H-pyran
CID 134928453
(2S,6S)-2,6-di(nonyl)-3,6-dihydro-2H-pyran
CID 134931012
(2S,6R)-2,6-didecyl-3,6-dihydro-2H-pyran
CID 134931013
(2S,6R)-2,6-dioctyl-3,6-dihydro-2H-pyran
CID 134931642
(2S,6S)-2,6-dioctyl-3,6-dihydro-2H-pyran
CID 134931643
(2S,6R)-2,6-di(nonyl)-3,6-dihydro-2H-pyran
CID 134931644
(2S,6S)-2,6-didecyl-3,6-dihydro-2H-pyran
CID 134931731

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran?
The IUPAC name of (2S,6R)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran (CID 134928636) is (2S,6R)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2S,6R)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran?
The canonical SMILES for (2S,6R)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran is BrCCCCCCCCC[C@H]1CC=C[C@@H](CCCCCCCCCBr)O1.
What is the InChIKey of (2S,6R)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran?
The InChIKey is VJDRVTQMXJJSOW-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H42Br2O/c24-20-13-9-5-1-3-7-11-16-22-18-15-19-23(26-22)17-12-8-4-2-6-10-14-21-25/h15,18,22-23H,1-14,16-17,19-21H2/t22-,23+/m1/s1.
What are the key properties of (2S,6R)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran?
(2S,6R)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran has a molecular weight of 494.40 g/mol, XLogP of 8.73, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran is sourced from PubChem (CID 134928636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).