(2R,3R)-3-bromo-3-heptyl-2-octyloxane

C20H39BrO — CID 91350340

IUPAC(2R,3R)-3-bromo-3-heptyl-2-octyloxane
SMILESCCCCCCCC[C@H]1OCCC[C@]1(Br)CCCCCCC
InChIInChI=1S/C20H39BrO/c1-3-5-7-9-10-12-15-19-20(21,17-14-18-22-19)16-13-11-8-6-4-2/h19H,3-18H2,1-2H3/t19-,20-/m1/s1
InChIKeyMSSOJLKTFGGSBI-WOJBJXKFSA-N
MW375.44 g/mol
LogP7.41
Rot. Bonds13

About (2R,3R)-3-bromo-3-heptyl-2-octyloxane

(2R,3R)-3-bromo-3-heptyl-2-octyloxane (PubChem CID 91350340) has the molecular formula C20H39BrO and a molecular weight of 375.44 g/mol. Its IUPAC name is (2R,3R)-3-bromo-3-heptyl-2-octyloxane.

Molecular Properties

Compound Name(2R,3R)-3-bromo-3-heptyl-2-octyloxane
PubChem CID91350340
Molecular FormulaC20H39BrO
Molecular Weight375.44 g/mol
Exact Mass374.22
IUPAC Name(2R,3R)-3-bromo-3-heptyl-2-octyloxane
SMILESCCCCCCCC[C@H]1OCCC[C@]1(Br)CCCCCCC
InChIInChI=1S/C20H39BrO/c1-3-5-7-9-10-12-15-19-20(21,17-14-18-22-19)16-13-11-8-6-4-2/h19H,3-18H2,1-2H3/t19-,20-/m1/s1
InChIKeyMSSOJLKTFGGSBI-WOJBJXKFSA-N
XLogP7.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.44
LogP ≤ 57.41
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'}

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Related Compounds

Thromboxane
CID 114873
(2R,3S)-2-octyl-3-pentyloxane
CID 22102069
CID 20849211
CID 20849211
d4-Thromboxane
CID 129850084
cis-4-Bromo-2,6-dihexyltetrahydropyran
CID 13759083
(2R,4R)-4-bromo-2-(2-methylpropyl)oxane
CID 102039282
(2R,6S)-4-bromo-2,6-dihexyloxane
CID 102383177
2,2,3,3-Tetra-deuterothromboxane
CID 129674884
Methyl thromboxane
CID 129730595
(2S,6R)-4-bromo-2,6-di(nonyl)oxane
CID 166449020
(2S,6R)-4-bromo-2,6-diheptyloxane
CID 166449051
(2S,6R)-4-bromo-2,6-di(propan-2-yl)oxane
CID 166449052

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-bromo-3-heptyl-2-octyloxane?
The IUPAC name of (2R,3R)-3-bromo-3-heptyl-2-octyloxane (CID 91350340) is (2R,3R)-3-bromo-3-heptyl-2-octyloxane.
What is the SMILES notation for (2R,3R)-3-bromo-3-heptyl-2-octyloxane?
The canonical SMILES for (2R,3R)-3-bromo-3-heptyl-2-octyloxane is CCCCCCCC[C@H]1OCCC[C@]1(Br)CCCCCCC.
What is the InChIKey of (2R,3R)-3-bromo-3-heptyl-2-octyloxane?
The InChIKey is MSSOJLKTFGGSBI-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H39BrO/c1-3-5-7-9-10-12-15-19-20(21,17-14-18-22-19)16-13-11-8-6-4-2/h19H,3-18H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of (2R,3R)-3-bromo-3-heptyl-2-octyloxane?
(2R,3R)-3-bromo-3-heptyl-2-octyloxane has a molecular weight of 375.44 g/mol, XLogP of 7.41, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-bromo-3-heptyl-2-octyloxane is sourced from PubChem (CID 91350340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).