ethyl (2Z)-2-bromo-2-[(3S,5S)-3-bromo-5-methyloxolan-2-ylidene]acetate

C18H24Br4O6 — CID 139059968

IUPACethyl (2Z)-2-bromo-2-[(3S,5S)-3-bromo-5-methyloxolan-2-ylidene]acetate
SMILESCCOC(=O)/C(Br)=C1/O[C@@H](C)C[C@@H]1Br.CCOC(=O)/C(Br)=C1/O[C@@H](C)C[C@@H]1Br
InChIInChI=1S/2C9H12Br2O3/c2*1-3-13-9(12)7(11)8-6(10)4-5(2)14-8/h2*5-6H,3-4H2,1-2H3/b2*8-7-/t2*5-,6-/m00/s1
InChIKeyGNVMAGWNHOXLTM-ITXMCMFRSA-N
MW656.00 g/mol
LogP5.46
Rot. Bonds4

About ethyl (2Z)-2-bromo-2-[(3S,5S)-3-bromo-5-methyloxolan-2-ylidene]acetate

ethyl (2Z)-2-bromo-2-[(3S,5S)-3-bromo-5-methyloxolan-2-ylidene]acetate (PubChem CID 139059968) has the molecular formula C18H24Br4O6 and a molecular weight of 656.00 g/mol. Its IUPAC name is ethyl (2Z)-2-bromo-2-[(3S,5S)-3-bromo-5-methyloxolan-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-bromo-2-[(3S,5S)-3-bromo-5-methyloxolan-2-ylidene]acetate
PubChem CID139059968
Molecular FormulaC18H24Br4O6
Molecular Weight656.00 g/mol
Exact Mass651.83
IUPAC Nameethyl (2Z)-2-bromo-2-[(3S,5S)-3-bromo-5-methyloxolan-2-ylidene]acetate
SMILESCCOC(=O)/C(Br)=C1/O[C@@H](C)C[C@@H]1Br.CCOC(=O)/C(Br)=C1/O[C@@H](C)C[C@@H]1Br
InChIInChI=1S/2C9H12Br2O3/c2*1-3-13-9(12)7(11)8-6(10)4-5(2)14-8/h2*5-6H,3-4H2,1-2H3/b2*8-7-/t2*5-,6-/m00/s1
InChIKeyGNVMAGWNHOXLTM-ITXMCMFRSA-N
XLogP5.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.00
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate
CID 11544425
ethyl 2-bromo-2-[(3R,5R)-3-bromo-5-methyloxolan-2-ylidene]acetate
CID 91266710
ethyl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate
CID 11493358
propan-2-yl (2Z)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate
CID 11674287
ethyl (2Z)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate
CID 11536925
ethyl (2Z)-2-bromo-2-[(3S,5S)-3-bromo-5-methyloxolan-2-ylidene]acetate
CID 139059969

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-bromo-2-[(3S,5S)-3-bromo-5-methyloxolan-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-bromo-2-[(3S,5S)-3-bromo-5-methyloxolan-2-ylidene]acetate (CID 139059968) is ethyl (2Z)-2-bromo-2-[(3S,5S)-3-bromo-5-methyloxolan-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-bromo-2-[(3S,5S)-3-bromo-5-methyloxolan-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-bromo-2-[(3S,5S)-3-bromo-5-methyloxolan-2-ylidene]acetate is CCOC(=O)/C(Br)=C1/O[C@@H](C)C[C@@H]1Br.CCOC(=O)/C(Br)=C1/O[C@@H](C)C[C@@H]1Br.
What is the InChIKey of ethyl (2Z)-2-bromo-2-[(3S,5S)-3-bromo-5-methyloxolan-2-ylidene]acetate?
The InChIKey is GNVMAGWNHOXLTM-ITXMCMFRSA-N. The full InChI is InChI=1S/2C9H12Br2O3/c2*1-3-13-9(12)7(11)8-6(10)4-5(2)14-8/h2*5-6H,3-4H2,1-2H3/b2*8-7-/t2*5-,6-/m00/s1.
What are the key properties of ethyl (2Z)-2-bromo-2-[(3S,5S)-3-bromo-5-methyloxolan-2-ylidene]acetate?
ethyl (2Z)-2-bromo-2-[(3S,5S)-3-bromo-5-methyloxolan-2-ylidene]acetate has a molecular weight of 656.00 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-bromo-2-[(3S,5S)-3-bromo-5-methyloxolan-2-ylidene]acetate is sourced from PubChem (CID 139059968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).