(6S)-4-bromo-2-ethyl-6-[(4R)-2-ethyl-1,3-dioxolan-4-yl]oxane

C12H21BrO3 — CID 135037243

IUPAC(6S)-4-bromo-2-ethyl-6-[(4R)-2-ethyl-1,3-dioxolan-4-yl]oxane
SMILESCCC1CC(Br)C[C@@H]([C@H]2COC(CC)O2)O1
InChIInChI=1S/C12H21BrO3/c1-3-9-5-8(13)6-10(15-9)11-7-14-12(4-2)16-11/h8-12H,3-7H2,1-2H3/t8?,9?,10-,11+,12?/m0/s1
InChIKeyGAIWOHDOJMBBCA-RCYCPDCESA-N
MW293.20 g/mol
LogP2.86
Rot. Bonds3

About (6S)-4-bromo-2-ethyl-6-[(4R)-2-ethyl-1,3-dioxolan-4-yl]oxane

(6S)-4-bromo-2-ethyl-6-[(4R)-2-ethyl-1,3-dioxolan-4-yl]oxane (PubChem CID 135037243) has the molecular formula C12H21BrO3 and a molecular weight of 293.20 g/mol. Its IUPAC name is (6S)-4-bromo-2-ethyl-6-[(4R)-2-ethyl-1,3-dioxolan-4-yl]oxane.

Molecular Properties

Compound Name(6S)-4-bromo-2-ethyl-6-[(4R)-2-ethyl-1,3-dioxolan-4-yl]oxane
PubChem CID135037243
Molecular FormulaC12H21BrO3
Molecular Weight293.20 g/mol
Exact Mass292.07
IUPAC Name(6S)-4-bromo-2-ethyl-6-[(4R)-2-ethyl-1,3-dioxolan-4-yl]oxane
SMILESCCC1CC(Br)C[C@@H]([C@H]2COC(CC)O2)O1
InChIInChI=1S/C12H21BrO3/c1-3-9-5-8(13)6-10(15-9)11-7-14-12(4-2)16-11/h8-12H,3-7H2,1-2H3/t8?,9?,10-,11+,12?/m0/s1
InChIKeyGAIWOHDOJMBBCA-RCYCPDCESA-N
XLogP2.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-ethyl-4-methyl-1,3-dioxolane
CID 59047916
(2S,4S)-4-(chloromethyl)-2-ethyl-1,3-dioxolane
CID 55301636
4-ethyloxetan-2-ol
CID 151879220
4,11-diethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 176842545
(2S)-2-ethyl-1,3-dioxolan-4-ol
CID 59048685
(2S,4R,5S)-2-ethyl-4-methyl-1,3-dioxan-5-ol
CID 70592812
(2R,4aS,6R,8aS)-2,6-bis(chloromethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 101335729
4,6-diethyloxan-2-ol
CID 90730118
tetrakis(2-ethyloxirane);methane
CID 162010408
(2S,4R,5R)-2,4-diethyl-1,3-dioxan-5-ol
CID 70594997
5-ethyloxolan-3-amine
CID 89032290
2-ethyl-1,3-dioxolan-4-ol;nitric acid
CID 70401004

Frequently Asked Questions

What is the IUPAC name of (6S)-4-bromo-2-ethyl-6-[(4R)-2-ethyl-1,3-dioxolan-4-yl]oxane?
The IUPAC name of (6S)-4-bromo-2-ethyl-6-[(4R)-2-ethyl-1,3-dioxolan-4-yl]oxane (CID 135037243) is (6S)-4-bromo-2-ethyl-6-[(4R)-2-ethyl-1,3-dioxolan-4-yl]oxane.
What is the SMILES notation for (6S)-4-bromo-2-ethyl-6-[(4R)-2-ethyl-1,3-dioxolan-4-yl]oxane?
The canonical SMILES for (6S)-4-bromo-2-ethyl-6-[(4R)-2-ethyl-1,3-dioxolan-4-yl]oxane is CCC1CC(Br)C[C@@H]([C@H]2COC(CC)O2)O1.
What is the InChIKey of (6S)-4-bromo-2-ethyl-6-[(4R)-2-ethyl-1,3-dioxolan-4-yl]oxane?
The InChIKey is GAIWOHDOJMBBCA-RCYCPDCESA-N. The full InChI is InChI=1S/C12H21BrO3/c1-3-9-5-8(13)6-10(15-9)11-7-14-12(4-2)16-11/h8-12H,3-7H2,1-2H3/t8?,9?,10-,11+,12?/m0/s1.
What are the key properties of (6S)-4-bromo-2-ethyl-6-[(4R)-2-ethyl-1,3-dioxolan-4-yl]oxane?
(6S)-4-bromo-2-ethyl-6-[(4R)-2-ethyl-1,3-dioxolan-4-yl]oxane has a molecular weight of 293.20 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-bromo-2-ethyl-6-[(4R)-2-ethyl-1,3-dioxolan-4-yl]oxane is sourced from PubChem (CID 135037243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).