(5S)-5-[(2R,5S)-5-[(1S)-2-bromo-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one

C12H19BrO4 — CID 138976944

IUPAC(5S)-5-[(2R,5S)-5-[(1S)-2-bromo-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
SMILESC[C@@]1([C@H](O)CBr)CC[C@H]([C@]2(C)CCC(=O)O2)O1
InChIInChI=1S/C12H19BrO4/c1-11(8(14)7-13)5-3-9(16-11)12(2)6-4-10(15)17-12/h8-9,14H,3-7H2,1-2H3/t8-,9-,11+,12+/m1/s1
InChIKeyBGLQSUOFIZUBHO-LSKIRQOJSA-N
MW307.18 g/mol
LogP1.78
Rot. Bonds3

About (5S)-5-[(2R,5S)-5-[(1S)-2-bromo-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one

(5S)-5-[(2R,5S)-5-[(1S)-2-bromo-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one (PubChem CID 138976944) has the molecular formula C12H19BrO4 and a molecular weight of 307.18 g/mol. Its IUPAC name is (5S)-5-[(2R,5S)-5-[(1S)-2-bromo-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(2R,5S)-5-[(1S)-2-bromo-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
PubChem CID138976944
Molecular FormulaC12H19BrO4
Molecular Weight307.18 g/mol
Exact Mass306.05
IUPAC Name(5S)-5-[(2R,5S)-5-[(1S)-2-bromo-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
SMILESC[C@@]1([C@H](O)CBr)CC[C@H]([C@]2(C)CCC(=O)O2)O1
InChIInChI=1S/C12H19BrO4/c1-11(8(14)7-13)5-3-9(16-11)12(2)6-4-10(15)17-12/h8-9,14H,3-7H2,1-2H3/t8-,9-,11+,12+/m1/s1
InChIKeyBGLQSUOFIZUBHO-LSKIRQOJSA-N
XLogP1.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R,5S)-5-[(1S)-2-bromo-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
The IUPAC name of (5S)-5-[(2R,5S)-5-[(1S)-2-bromo-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one (CID 138976944) is (5S)-5-[(2R,5S)-5-[(1S)-2-bromo-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one.
What is the SMILES notation for (5S)-5-[(2R,5S)-5-[(1S)-2-bromo-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
The canonical SMILES for (5S)-5-[(2R,5S)-5-[(1S)-2-bromo-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one is C[C@@]1([C@H](O)CBr)CC[C@H]([C@]2(C)CCC(=O)O2)O1.
What is the InChIKey of (5S)-5-[(2R,5S)-5-[(1S)-2-bromo-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
The InChIKey is BGLQSUOFIZUBHO-LSKIRQOJSA-N. The full InChI is InChI=1S/C12H19BrO4/c1-11(8(14)7-13)5-3-9(16-11)12(2)6-4-10(15)17-12/h8-9,14H,3-7H2,1-2H3/t8-,9-,11+,12+/m1/s1.
What are the key properties of (5S)-5-[(2R,5S)-5-[(1S)-2-bromo-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
(5S)-5-[(2R,5S)-5-[(1S)-2-bromo-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one has a molecular weight of 307.18 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R,5S)-5-[(1S)-2-bromo-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 138976944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).