[(R)-[(3S)-4-methylidene-5-oxooxolan-3-yl]-[(1R)-1-methyl-2-oxocyclopentyl]methyl] 4-bromobenzoate

C19H19BrO5 — CID 139148430

IUPAC[(R)-[(3S)-4-methylidene-5-oxooxolan-3-yl]-[(1R)-1-methyl-2-oxocyclopentyl]methyl] 4-bromobenzoate
SMILESC=C1C(=O)OC[C@H]1[C@@H](OC(=O)c1ccc(Br)cc1)[C@@]1(C)CCCC1=O
InChIInChI=1S/C19H19BrO5/c1-11-14(10-24-17(11)22)16(19(2)9-3-4-15(19)21)25-18(23)12-5-7-13(20)8-6-12/h5-8,14,16H,1,3-4,9-10H2,2H3/t14-,16-,19+/m1/s1
InChIKeyPEHAWDRLFBMONM-OGWOLHLISA-N
MW407.26 g/mol
LogP3.46
Rot. Bonds4

About [(R)-[(3S)-4-methylidene-5-oxooxolan-3-yl]-[(1R)-1-methyl-2-oxocyclopentyl]methyl] 4-bromobenzoate

[(R)-[(3S)-4-methylidene-5-oxooxolan-3-yl]-[(1R)-1-methyl-2-oxocyclopentyl]methyl] 4-bromobenzoate (PubChem CID 139148430) has the molecular formula C19H19BrO5 and a molecular weight of 407.26 g/mol. Its IUPAC name is [(R)-[(3S)-4-methylidene-5-oxooxolan-3-yl]-[(1R)-1-methyl-2-oxocyclopentyl]methyl] 4-bromobenzoate.

Molecular Properties

Compound Name[(R)-[(3S)-4-methylidene-5-oxooxolan-3-yl]-[(1R)-1-methyl-2-oxocyclopentyl]methyl] 4-bromobenzoate
PubChem CID139148430
Molecular FormulaC19H19BrO5
Molecular Weight407.26 g/mol
Exact Mass406.04
IUPAC Name[(R)-[(3S)-4-methylidene-5-oxooxolan-3-yl]-[(1R)-1-methyl-2-oxocyclopentyl]methyl] 4-bromobenzoate
SMILESC=C1C(=O)OC[C@H]1[C@@H](OC(=O)c1ccc(Br)cc1)[C@@]1(C)CCCC1=O
InChIInChI=1S/C19H19BrO5/c1-11-14(10-24-17(11)22)16(19(2)9-3-4-15(19)21)25-18(23)12-5-7-13(20)8-6-12/h5-8,14,16H,1,3-4,9-10H2,2H3/t14-,16-,19+/m1/s1
InChIKeyPEHAWDRLFBMONM-OGWOLHLISA-N
XLogP3.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(R)-[(3S)-4-methylidene-5-oxooxolan-3-yl]-[(1R)-1-methyl-2-oxocyclopentyl]methyl] 4-bromobenzoate?
The IUPAC name of [(R)-[(3S)-4-methylidene-5-oxooxolan-3-yl]-[(1R)-1-methyl-2-oxocyclopentyl]methyl] 4-bromobenzoate (CID 139148430) is [(R)-[(3S)-4-methylidene-5-oxooxolan-3-yl]-[(1R)-1-methyl-2-oxocyclopentyl]methyl] 4-bromobenzoate.
What is the SMILES notation for [(R)-[(3S)-4-methylidene-5-oxooxolan-3-yl]-[(1R)-1-methyl-2-oxocyclopentyl]methyl] 4-bromobenzoate?
The canonical SMILES for [(R)-[(3S)-4-methylidene-5-oxooxolan-3-yl]-[(1R)-1-methyl-2-oxocyclopentyl]methyl] 4-bromobenzoate is C=C1C(=O)OC[C@H]1[C@@H](OC(=O)c1ccc(Br)cc1)[C@@]1(C)CCCC1=O.
What is the InChIKey of [(R)-[(3S)-4-methylidene-5-oxooxolan-3-yl]-[(1R)-1-methyl-2-oxocyclopentyl]methyl] 4-bromobenzoate?
The InChIKey is PEHAWDRLFBMONM-OGWOLHLISA-N. The full InChI is InChI=1S/C19H19BrO5/c1-11-14(10-24-17(11)22)16(19(2)9-3-4-15(19)21)25-18(23)12-5-7-13(20)8-6-12/h5-8,14,16H,1,3-4,9-10H2,2H3/t14-,16-,19+/m1/s1.
What are the key properties of [(R)-[(3S)-4-methylidene-5-oxooxolan-3-yl]-[(1R)-1-methyl-2-oxocyclopentyl]methyl] 4-bromobenzoate?
[(R)-[(3S)-4-methylidene-5-oxooxolan-3-yl]-[(1R)-1-methyl-2-oxocyclopentyl]methyl] 4-bromobenzoate has a molecular weight of 407.26 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(3S)-4-methylidene-5-oxooxolan-3-yl]-[(1R)-1-methyl-2-oxocyclopentyl]methyl] 4-bromobenzoate is sourced from PubChem (CID 139148430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).