(4R,6R)-6-(1-bromo-2-methoxypropan-2-yl)oxy-1-methyl-4-prop-1-en-2-ylcyclohexene

C14H23BrO2 — CID 11001157

IUPAC(4R,6R)-6-(1-bromo-2-methoxypropan-2-yl)oxy-1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)[C@@H]1CC=C(C)[C@H](OC(C)(CBr)OC)C1
InChIInChI=1S/C14H23BrO2/c1-10(2)12-7-6-11(3)13(8-12)17-14(4,9-15)16-5/h6,12-13H,1,7-9H2,2-5H3/t12-,13-,14?/m1/s1
InChIKeySCAOVORCMOMPSY-ZFXTZCCVSA-N
MW303.24 g/mol
LogP4.06
Rot. Bonds5

About (4R,6R)-6-(1-bromo-2-methoxypropan-2-yl)oxy-1-methyl-4-prop-1-en-2-ylcyclohexene

(4R,6R)-6-(1-bromo-2-methoxypropan-2-yl)oxy-1-methyl-4-prop-1-en-2-ylcyclohexene (PubChem CID 11001157) has the molecular formula C14H23BrO2 and a molecular weight of 303.24 g/mol. Its IUPAC name is (4R,6R)-6-(1-bromo-2-methoxypropan-2-yl)oxy-1-methyl-4-prop-1-en-2-ylcyclohexene.

Molecular Properties

Compound Name(4R,6R)-6-(1-bromo-2-methoxypropan-2-yl)oxy-1-methyl-4-prop-1-en-2-ylcyclohexene
PubChem CID11001157
Molecular FormulaC14H23BrO2
Molecular Weight303.24 g/mol
Exact Mass302.09
IUPAC Name(4R,6R)-6-(1-bromo-2-methoxypropan-2-yl)oxy-1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)[C@@H]1CC=C(C)[C@H](OC(C)(CBr)OC)C1
InChIInChI=1S/C14H23BrO2/c1-10(2)12-7-6-11(3)13(8-12)17-14(4,9-15)16-5/h6,12-13H,1,7-9H2,2-5H3/t12-,13-,14?/m1/s1
InChIKeySCAOVORCMOMPSY-ZFXTZCCVSA-N
XLogP4.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-(1-bromo-2-methoxypropan-2-yl)oxy-1-methyl-4-prop-1-en-2-ylcyclohexene?
The IUPAC name of (4R,6R)-6-(1-bromo-2-methoxypropan-2-yl)oxy-1-methyl-4-prop-1-en-2-ylcyclohexene (CID 11001157) is (4R,6R)-6-(1-bromo-2-methoxypropan-2-yl)oxy-1-methyl-4-prop-1-en-2-ylcyclohexene.
What is the SMILES notation for (4R,6R)-6-(1-bromo-2-methoxypropan-2-yl)oxy-1-methyl-4-prop-1-en-2-ylcyclohexene?
The canonical SMILES for (4R,6R)-6-(1-bromo-2-methoxypropan-2-yl)oxy-1-methyl-4-prop-1-en-2-ylcyclohexene is C=C(C)[C@@H]1CC=C(C)[C@H](OC(C)(CBr)OC)C1.
What is the InChIKey of (4R,6R)-6-(1-bromo-2-methoxypropan-2-yl)oxy-1-methyl-4-prop-1-en-2-ylcyclohexene?
The InChIKey is SCAOVORCMOMPSY-ZFXTZCCVSA-N. The full InChI is InChI=1S/C14H23BrO2/c1-10(2)12-7-6-11(3)13(8-12)17-14(4,9-15)16-5/h6,12-13H,1,7-9H2,2-5H3/t12-,13-,14?/m1/s1.
What are the key properties of (4R,6R)-6-(1-bromo-2-methoxypropan-2-yl)oxy-1-methyl-4-prop-1-en-2-ylcyclohexene?
(4R,6R)-6-(1-bromo-2-methoxypropan-2-yl)oxy-1-methyl-4-prop-1-en-2-ylcyclohexene has a molecular weight of 303.24 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-(1-bromo-2-methoxypropan-2-yl)oxy-1-methyl-4-prop-1-en-2-ylcyclohexene is sourced from PubChem (CID 11001157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).