(2S,3S,5R)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane

C10H15BrCl2O — CID 163057023

IUPAC(2S,3S,5R)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane
SMILESCC1(C)O[C@@](C)(/C=C/Cl)[C@@H](Cl)C[C@H]1Br
InChIInChI=1S/C10H15BrCl2O/c1-9(2)7(11)6-8(13)10(3,14-9)4-5-12/h4-5,7-8H,6H2,1-3H3/b5-4+/t7-,8+,10+/m1/s1
InChIKeyUZDVEPSWHCPIPM-FWWPZPIUSA-N
MW302.04 g/mol
LogP4.07
Rot. Bonds1

About (2S,3S,5R)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane

(2S,3S,5R)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane (PubChem CID 163057023) has the molecular formula C10H15BrCl2O and a molecular weight of 302.04 g/mol. Its IUPAC name is (2S,3S,5R)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane.

Molecular Properties

Compound Name(2S,3S,5R)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane
PubChem CID163057023
Molecular FormulaC10H15BrCl2O
Molecular Weight302.04 g/mol
Exact Mass299.97
IUPAC Name(2S,3S,5R)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane
SMILESCC1(C)O[C@@](C)(/C=C/Cl)[C@@H](Cl)C[C@H]1Br
InChIInChI=1S/C10H15BrCl2O/c1-9(2)7(11)6-8(13)10(3,14-9)4-5-12/h4-5,7-8H,6H2,1-3H3/b5-4+/t7-,8+,10+/m1/s1
InChIKeyUZDVEPSWHCPIPM-FWWPZPIUSA-N
XLogP4.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.04
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-chloro-2-(1-chloroethenyl)-2,6,6-trimethyloxane
CID 163064299
(2S,4R,5R)-2-bromo-1-(bromomethyl)-1,4-dichloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexane
CID 101219712
4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 73193676
(1R,2S,4S,5R)-1,2,4-trichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane
CID 14193705
(1R,2R,4S,5S)-1,2,4-trichloro-5-[(Z)-2-chloroethenyl]-1,5-dimethylcyclohexane
CID 98545915
(1R,2R,4S,5S)-1-(bromomethyl)-2,4-dichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane
CID 11969767
(3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane
CID 44626954
cis-(3R,4R)-4-chloro-3-[(E)-2-chloroethenyl]-3-methylcyclohexan-1-one
CID 134987345
3-bromo-6-ethynyl-2,2,6-trimethyloxane
CID 71390397
1-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]prop-2-en-1-one
CID 11346007
(2R,5R,9S,10S)-5-bromo-2,4,4,9-tetramethyl-3,8-dioxatricyclo[7.2.2.02,7]tridecan-10-ol
CID 162977842
(E,2R)-4-bromo-2-[(2S,4R)-4-bromo-5,5-dimethyloxolan-2-yl]but-3-en-2-ol
CID 162928061

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane?
The IUPAC name of (2S,3S,5R)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane (CID 163057023) is (2S,3S,5R)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane.
What is the SMILES notation for (2S,3S,5R)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane?
The canonical SMILES for (2S,3S,5R)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane is CC1(C)O[C@@](C)(/C=C/Cl)[C@@H](Cl)C[C@H]1Br.
What is the InChIKey of (2S,3S,5R)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane?
The InChIKey is UZDVEPSWHCPIPM-FWWPZPIUSA-N. The full InChI is InChI=1S/C10H15BrCl2O/c1-9(2)7(11)6-8(13)10(3,14-9)4-5-12/h4-5,7-8H,6H2,1-3H3/b5-4+/t7-,8+,10+/m1/s1.
What are the key properties of (2S,3S,5R)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane?
(2S,3S,5R)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane has a molecular weight of 302.04 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane is sourced from PubChem (CID 163057023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).